Molecule SMILES: CC1(O)C2C3CC1CN23
Rotational constants A, B, C (GHz): 2.72779, 1.84016, 1.6239
Dipole moment mu (Debye): 2.95
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 936.7094
Zero-point vibrational energy (Hartree): 0.173227
Internal energy at 0 K (Hartree): -403.145055
Internal energy at 298.15 K (Hartree): -403.137648
Enthalpy at 298.15 K (Hartree): -403.136704
Free energy at 298.15 K (Hartree): -403.176176
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1924.0731158721
Atomization energy at 298.15 K (kcal/mol): -1937.2006041521
Atomization enthalpy at 298.15 K (kcal/mol): -1948.462508175
Atomization free energy at 298.15 K (kcal/mol): -1787.353337479