Molecule SMILES: O=CNC1CNC1=O
Rotational constants A, B, C (GHz): 4.61009, 1.37441, 1.11707
Dipole moment mu (Debye): 2.1621
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 997.1793
Zero-point vibrational energy (Hartree): 0.107739
Internal energy at 0 K (Hartree): -415.899046
Internal energy at 298.15 K (Hartree): -415.891299
Enthalpy at 298.15 K (Hartree): -415.890355
Free energy at 298.15 K (Hartree): -415.93238
Heat capacity at 298.15 K (cal/mol K): 26.693
Atomization energy at 0 K (kcal/mol): -1388.95352096
Atomization energy at 298.15 K (kcal/mol): -1396.534457189
Atomization enthalpy at 298.15 K (kcal/mol): -1404.239012691
Atomization free energy at 298.15 K (kcal/mol): -1295.612812228