Molecule SMILES: CC12C(C=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.43661, 1.51773, 1.1386
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1113.3013
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -401.861089
Internal energy at 298.15 K (Hartree): -401.852882
Enthalpy at 298.15 K (Hartree): -401.851938
Free energy at 298.15 K (Hartree): -401.894057
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1746.2245150921
Atomization energy at 298.15 K (kcal/mol): -1757.0728906841
Atomization enthalpy at 298.15 K (kcal/mol): -1767.148802697
Atomization free energy at 298.15 K (kcal/mol): -1624.034707594