Molecule SMILES: CC1C2C(C)N1CC2=O
Rotational constants A, B, C (GHz): 2.59967, 1.42848, 1.24324
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1119.146
Zero-point vibrational energy (Hartree): 0.171336
Internal energy at 0 K (Hartree): -403.128216
Internal energy at 298.15 K (Hartree): -403.119579
Enthalpy at 298.15 K (Hartree): -403.118635
Free energy at 298.15 K (Hartree): -403.162194
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1913.506491821
Atomization energy at 298.15 K (kcal/mol): -1925.862144031
Atomization enthalpy at 298.15 K (kcal/mol): -1937.124048054
Atomization free energy at 298.15 K (kcal/mol): -1778.5795066411