Molecule SMILES: O=C1NC2C1C21CCC1
Rotational constants A, B, C (GHz): 3.8469, 1.1831, 1.11952
Dipole moment mu (Debye): 3.9788
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1139.6451
Zero-point vibrational energy (Hartree): 0.148614
Internal energy at 0 K (Hartree): -401.92877
Internal energy at 298.15 K (Hartree): -401.921144
Enthalpy at 298.15 K (Hartree): -401.9202
Free energy at 298.15 K (Hartree): -401.961125
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1788.694951721
Atomization energy at 298.15 K (kcal/mol): -1799.907910042
Atomization enthalpy at 298.15 K (kcal/mol): -1809.983822055
Atomization free energy at 298.15 K (kcal/mol): -1666.120481206