Molecule SMILES: CCC12CC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.25841, 1.16133, 0.9732
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1266.5974
Zero-point vibrational energy (Hartree): 0.171011
Internal energy at 0 K (Hartree): -403.166742
Internal energy at 298.15 K (Hartree): -403.158092
Enthalpy at 298.15 K (Hartree): -403.157148
Free energy at 298.15 K (Hartree): -403.200321
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1937.6819035551
Atomization energy at 298.15 K (kcal/mol): -1950.0293981481
Atomization enthalpy at 298.15 K (kcal/mol): -1961.291302171
Atomization free energy at 298.15 K (kcal/mol): -1802.504542284