Molecule SMILES: N#CC1OCC2CC12
Rotational constants A, B, C (GHz): 4.28699, 1.76233, 1.44859
Dipole moment mu (Debye): 4.8877
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 855.6035
Zero-point vibrational energy (Hartree): 0.120626
Internal energy at 0 K (Hartree): -362.662364
Internal energy at 298.15 K (Hartree): -362.65573
Enthalpy at 298.15 K (Hartree): -362.654786
Free energy at 298.15 K (Hartree): -362.69328
Heat capacity at 298.15 K (cal/mol K): 25.112
Atomization energy at 0 K (kcal/mol): -1525.713459929
Atomization energy at 298.15 K (kcal/mol): -1534.882621437
Atomization enthalpy at 298.15 K (kcal/mol): -1543.180172944
Atomization free energy at 298.15 K (kcal/mol): -1424.73408414