Molecule SMILES: CC1(CN1C1CC1)C=O
Rotational constants A, B, C (GHz): 3.24722, 0.97294, 0.95187
Dipole moment mu (Debye): 3.0229
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1352.1766
Zero-point vibrational energy (Hartree): 0.168425
Internal energy at 0 K (Hartree): -403.116289
Internal energy at 298.15 K (Hartree): -403.106807
Enthalpy at 298.15 K (Hartree): -403.105863
Free energy at 298.15 K (Hartree): -403.151099
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1906.022191978
Atomization energy at 298.15 K (kcal/mol): -1917.8475990831
Atomization enthalpy at 298.15 K (kcal/mol): -1929.109503106
Atomization free energy at 298.15 K (kcal/mol): -1771.617294286