Molecule SMILES: O=C1C2CC2C2NC12
Rotational constants A, B, C (GHz): 3.21677, 2.55993, 1.73723
Dipole moment mu (Debye): 3.548
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 755.7646
Zero-point vibrational energy (Hartree): 0.121137
Internal energy at 0 K (Hartree): -362.640975
Internal energy at 298.15 K (Hartree): -362.634953
Enthalpy at 298.15 K (Hartree): -362.634009
Free energy at 298.15 K (Hartree): -362.670938
Heat capacity at 298.15 K (cal/mol K): 24.325
Atomization energy at 0 K (kcal/mol): -1512.2916699281
Atomization energy at 298.15 K (kcal/mol): -1521.844866944
Atomization enthalpy at 298.15 K (kcal/mol): -1530.142418451
Atomization free energy at 298.15 K (kcal/mol): -1410.714278062