Molecule SMILES: CC1(CC=O)C2CCN12
Rotational constants A, B, C (GHz): 4.04615, 0.96643, 0.94049
Dipole moment mu (Debye): 3.6085
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1321.2444
Zero-point vibrational energy (Hartree): 0.169598
Internal energy at 0 K (Hartree): -403.112416
Internal energy at 298.15 K (Hartree): -403.103396
Enthalpy at 298.15 K (Hartree): -403.102452
Free energy at 298.15 K (Hartree): -403.14663
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1903.5918496211
Atomization energy at 298.15 K (kcal/mol): -1915.707165884
Atomization enthalpy at 298.15 K (kcal/mol): -1926.969069907
Atomization free energy at 298.15 K (kcal/mol): -1768.812956565