Molecule SMILES: O=C1NC2CC1C2
Rotational constants A, B, C (GHz): 5.32977, 2.72037, 2.49161
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 56.91
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 589.9018
Zero-point vibrational energy (Hartree): 0.116505
Internal energy at 0 K (Hartree): -324.585402
Internal energy at 298.15 K (Hartree): -324.580166
Enthalpy at 298.15 K (Hartree): -324.579222
Free energy at 298.15 K (Hartree): -324.614145
Heat capacity at 298.15 K (cal/mol K): 21.174
Atomization energy at 0 K (kcal/mol): -1381.267163219
Atomization energy at 298.15 K (kcal/mol): -1390.424402056
Atomization enthalpy at 298.15 K (kcal/mol): -1398.129585067
Atomization free energy at 298.15 K (kcal/mol): -1288.051328778