Molecule SMILES: CC12C(O)C1CC1CN21
Rotational constants A, B, C (GHz): 2.12093, 1.85901, 1.53083
Dipole moment mu (Debye): 2.4944
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1008.4458
Zero-point vibrational energy (Hartree): 0.171607
Internal energy at 0 K (Hartree): -403.101987
Internal energy at 298.15 K (Hartree): -403.093826
Enthalpy at 298.15 K (Hartree): -403.092882
Free energy at 298.15 K (Hartree): -403.133997
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1897.0475582601
Atomization energy at 298.15 K (kcal/mol): -1909.701904754
Atomization enthalpy at 298.15 K (kcal/mol): -1920.963808777
Atomization free energy at 298.15 K (kcal/mol): -1760.8856353681