Molecule SMILES: O=C1NC2CC1C21CO1
Rotational constants A, B, C (GHz): 2.9926, 1.60963, 1.39091
Dipole moment mu (Debye): 4.5313
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 955.4731
Zero-point vibrational energy (Hartree): 0.125814
Internal energy at 0 K (Hartree): -437.864724
Internal energy at 298.15 K (Hartree): -437.857865
Enthalpy at 298.15 K (Hartree): -437.856921
Free energy at 298.15 K (Hartree): -437.895847
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1612.1722774581
Atomization energy at 298.15 K (kcal/mol): -1622.0888021851
Atomization enthalpy at 298.15 K (kcal/mol): -1630.978722188
Atomization free energy at 298.15 K (kcal/mol): -1501.9396539551