Molecule SMILES: CC1CC2(C)N1CC2=O
Rotational constants A, B, C (GHz): 2.50284, 1.5087, 1.21696
Dipole moment mu (Debye): 2.3106
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1121.7732
Zero-point vibrational energy (Hartree): 0.169479
Internal energy at 0 K (Hartree): -403.131383
Internal energy at 298.15 K (Hartree): -403.122459
Enthalpy at 298.15 K (Hartree): -403.121515
Free energy at 298.15 K (Hartree): -403.164993
Heat capacity at 298.15 K (cal/mol K): 33.988
Atomization energy at 0 K (kcal/mol): -1915.4938128241
Atomization energy at 298.15 K (kcal/mol): -1927.6693699511
Atomization enthalpy at 298.15 K (kcal/mol): -1938.931273974
Atomization free energy at 298.15 K (kcal/mol): -1780.335904332