Molecule SMILES: CC12C(O)C1N1CC21
Rotational constants A, B, C (GHz): 2.73436, 2.45478, 1.70526
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 826.3966
Zero-point vibrational energy (Hartree): 0.141524
Internal energy at 0 K (Hartree): -363.763251
Internal energy at 298.15 K (Hartree): -363.755846
Enthalpy at 298.15 K (Hartree): -363.754902
Free energy at 298.15 K (Hartree): -363.794313
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1588.6783404981
Atomization energy at 298.15 K (kcal/mol): -1599.140798055
Atomization enthalpy at 298.15 K (kcal/mol): -1608.624341572
Atomization free energy at 298.15 K (kcal/mol): -1474.419619251