Molecule SMILES: OC1CCC=CC2NC12
Rotational constants A, B, C (GHz): 2.36944, 1.63204, 1.20237
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1094.3336
Zero-point vibrational energy (Hartree): 0.173484
Internal energy at 0 K (Hartree): -403.122246
Internal energy at 298.15 K (Hartree): -403.11412
Enthalpy at 298.15 K (Hartree): -403.113176
Free energy at 298.15 K (Hartree): -403.154665
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1909.7602630911
Atomization energy at 298.15 K (kcal/mol): -1922.4365724001
Atomization enthalpy at 298.15 K (kcal/mol): -1933.698476423
Atomization free energy at 298.15 K (kcal/mol): -1773.8549913801