Molecule SMILES: CC1(O)CC11C2CN1C2
Rotational constants A, B, C (GHz): 3.12806, 1.35014, 1.33428
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1081.2456
Zero-point vibrational energy (Hartree): 0.1704
Internal energy at 0 K (Hartree): -403.045571
Internal energy at 298.15 K (Hartree): -403.037288
Enthalpy at 298.15 K (Hartree): -403.036343
Free energy at 298.15 K (Hartree): -403.077906
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1861.6460105161
Atomization energy at 298.15 K (kcal/mol): -1874.223800912
Atomization enthalpy at 298.15 K (kcal/mol): -1885.485077426
Atomization free energy at 298.15 K (kcal/mol): -1725.688028049