Molecule SMILES: CN1C2CC2(C)C1C=O
Rotational constants A, B, C (GHz): 1.94521, 1.71113, 1.09241
Dipole moment mu (Debye): 2.8057
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1178.4937
Zero-point vibrational energy (Hartree): 0.168808
Internal energy at 0 K (Hartree): -403.107022
Internal energy at 298.15 K (Hartree): -403.0977
Enthalpy at 298.15 K (Hartree): -403.096756
Free energy at 298.15 K (Hartree): -403.141118
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1900.207066075
Atomization energy at 298.15 K (kcal/mol): -1912.13287462
Atomization enthalpy at 298.15 K (kcal/mol): -1923.394778643
Atomization free energy at 298.15 K (kcal/mol): -1765.354126957