Molecule SMILES: CN1C2CCC1(C)C2=O
Rotational constants A, B, C (GHz): 2.00892, 1.77375, 1.66292
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1013.2731
Zero-point vibrational energy (Hartree): 0.170979
Internal energy at 0 K (Hartree): -403.143561
Internal energy at 298.15 K (Hartree): -403.134981
Enthalpy at 298.15 K (Hartree): -403.134037
Free energy at 298.15 K (Hartree): -403.176117
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1923.135617426
Atomization energy at 298.15 K (kcal/mol): -1935.527037649
Atomization enthalpy at 298.15 K (kcal/mol): -1946.788941672
Atomization free energy at 298.15 K (kcal/mol): -1787.316314448