Molecule SMILES: N#CCC12CC3OC1C23
Rotational constants A, B, C (GHz): 3.96921, 1.1251, 1.10622
Dipole moment mu (Debye): 4.6557
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1120.8042
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -400.689613
Internal energy at 298.15 K (Hartree): -400.682313
Enthalpy at 298.15 K (Hartree): -400.681369
Free energy at 298.15 K (Hartree): -400.721984
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1638.964401722
Atomization energy at 298.15 K (kcal/mol): -1648.6048224891
Atomization enthalpy at 298.15 K (kcal/mol): -1657.494742492
Atomization free energy at 298.15 K (kcal/mol): -1529.7709331231