Molecule SMILES: CN1C2CC2(C)CC1=O
Rotational constants A, B, C (GHz): 2.87432, 1.4184, 1.09623
Dipole moment mu (Debye): 3.6048
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1167.1737
Zero-point vibrational energy (Hartree): 0.171217
Internal energy at 0 K (Hartree): -403.189878
Internal energy at 298.15 K (Hartree): -403.181066
Enthalpy at 298.15 K (Hartree): -403.180122
Free energy at 298.15 K (Hartree): -403.223068
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1952.1999517791
Atomization energy at 298.15 K (kcal/mol): -1964.445789914
Atomization enthalpy at 298.15 K (kcal/mol): -1975.707693937
Atomization free energy at 298.15 K (kcal/mol): -1816.778489507