Molecule SMILES: CN1CC2(C)C1CC2=O
Rotational constants A, B, C (GHz): 2.69818, 1.38104, 1.16771
Dipole moment mu (Debye): 3.1273
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1156.4813
Zero-point vibrational energy (Hartree): 0.169216
Internal energy at 0 K (Hartree): -403.130397
Internal energy at 298.15 K (Hartree): -403.121343
Enthalpy at 298.15 K (Hartree): -403.120399
Free energy at 298.15 K (Hartree): -403.164064
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1914.8750889501
Atomization energy at 298.15 K (kcal/mol): -1926.9690699071
Atomization enthalpy at 298.15 K (kcal/mol): -1938.23097393
Atomization free energy at 298.15 K (kcal/mol): -1779.752948471