Molecule SMILES: CC1C2CC2C(=O)N1C
Rotational constants A, B, C (GHz): 2.17364, 1.92595, 1.14964
Dipole moment mu (Debye): 3.7921
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1103.8095
Zero-point vibrational energy (Hartree): 0.172056
Internal energy at 0 K (Hartree): -403.189706
Internal energy at 298.15 K (Hartree): -403.181108
Enthalpy at 298.15 K (Hartree): -403.180164
Free energy at 298.15 K (Hartree): -403.222628
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1952.0920202311
Atomization energy at 298.15 K (kcal/mol): -1964.4721452921
Atomization enthalpy at 298.15 K (kcal/mol): -1975.734049315
Atomization free energy at 298.15 K (kcal/mol): -1816.5023855471