Molecule SMILES: N=C1OC2CC1C21CO1
Rotational constants A, B, C (GHz): 3.14139, 1.57681, 1.39136
Dipole moment mu (Debye): 4.0567
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 960.5907
Zero-point vibrational energy (Hartree): 0.125652
Internal energy at 0 K (Hartree): -437.844514
Internal energy at 298.15 K (Hartree): -437.837746
Enthalpy at 298.15 K (Hartree): -437.836802
Free energy at 298.15 K (Hartree): -437.875598
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1599.490320568
Atomization energy at 298.15 K (kcal/mol): -1609.463948614
Atomization enthalpy at 298.15 K (kcal/mol): -1618.353868617
Atomization free energy at 298.15 K (kcal/mol): -1489.2332242141