Molecule SMILES: N#CC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 2.55282, 1.64455, 1.27384
Dipole moment mu (Debye): 3.7871
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 984.6971
Zero-point vibrational energy (Hartree): 0.099892
Internal energy at 0 K (Hartree): -436.587692
Internal energy at 298.15 K (Hartree): -436.580458
Enthalpy at 298.15 K (Hartree): -436.579514
Free energy at 298.15 K (Hartree): -436.619459
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1438.674824084
Atomization energy at 298.15 K (kcal/mol): -1446.5789274481
Atomization enthalpy at 298.15 K (kcal/mol): -1454.282855441
Atomization free energy at 298.15 K (kcal/mol): -1342.217278149