Molecule SMILES: CC12CN1CC2CCO
Rotational constants A, B, C (GHz): 3.3216, 0.86157, 0.79033
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1538.5139
Zero-point vibrational energy (Hartree): 0.193459
Internal energy at 0 K (Hartree): -404.301838
Internal energy at 298.15 K (Hartree): -404.292103
Enthalpy at 298.15 K (Hartree): -404.291159
Free energy at 298.15 K (Hartree): -404.336757
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -2022.113239505
Atomization energy at 298.15 K (kcal/mol): -2035.5569923211
Atomization enthalpy at 298.15 K (kcal/mol): -2048.004888354
Atomization free energy at 298.15 K (kcal/mol): -1874.405778522