Molecule SMILES: CC1(CO)CN1
Rotational constants A, B, C (GHz): 5.30044, 2.98932, 2.47639
Dipole moment mu (Debye): 2.1168
Isotropic polarizability alpha (Bohr^3): 52.8
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 582.3057
Zero-point vibrational energy (Hartree): 0.13149
Internal energy at 0 K (Hartree): -287.663174
Internal energy at 298.15 K (Hartree): -287.656474
Enthalpy at 298.15 K (Hartree): -287.65553
Free energy at 298.15 K (Hartree): -287.693286
Heat capacity at 298.15 K (cal/mol K): 24.487
Atomization energy at 0 K (kcal/mol): -1333.5752242011
Atomization energy at 298.15 K (kcal/mol): -1342.701715097
Atomization enthalpy at 298.15 K (kcal/mol): -1351.000521622
Atomization free energy at 298.15 K (kcal/mol): -1236.974606214