Molecule SMILES: CC1(CC1)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.62249, 1.24369, 1.11611
Dipole moment mu (Debye): 2.9681
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1226.2751
Zero-point vibrational energy (Hartree): 0.193895
Internal energy at 0 K (Hartree): -404.307876
Internal energy at 298.15 K (Hartree): -404.298431
Enthalpy at 298.15 K (Hartree): -404.297487
Free energy at 298.15 K (Hartree): -404.342034
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -2025.9021388471
Atomization energy at 298.15 K (kcal/mol): -2039.5278692731
Atomization enthalpy at 298.15 K (kcal/mol): -2051.975765306
Atomization free energy at 298.15 K (kcal/mol): -1877.7171435151