Molecule SMILES: O=C1CC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.77395, 1.71397, 1.26622
Dipole moment mu (Debye): 3.1591
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1007.0365
Zero-point vibrational energy (Hartree): 0.150377
Internal energy at 0 K (Hartree): -401.939735
Internal energy at 298.15 K (Hartree): -401.932629
Enthalpy at 298.15 K (Hartree): -401.931685
Free energy at 298.15 K (Hartree): -401.971175
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1795.5755879061
Atomization energy at 298.15 K (kcal/mol): -1807.1148509071
Atomization enthalpy at 298.15 K (kcal/mol): -1817.19076292
Atomization free energy at 298.15 K (kcal/mol): -1672.4269466561