Molecule SMILES: CC1NC1C1(CO)CC1
Rotational constants A, B, C (GHz): 2.53036, 1.15073, 1.07173
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1283.4696
Zero-point vibrational energy (Hartree): 0.193414
Internal energy at 0 K (Hartree): -404.301463
Internal energy at 298.15 K (Hartree): -404.291584
Enthalpy at 298.15 K (Hartree): -404.29064
Free energy at 298.15 K (Hartree): -404.336422
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -2021.8779236301
Atomization energy at 298.15 K (kcal/mol): -2035.2313151501
Atomization enthalpy at 298.15 K (kcal/mol): -2047.679211183
Atomization free energy at 298.15 K (kcal/mol): -1874.1955630071