Molecule SMILES: CC1(CO)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.92908, 1.52842, 1.27952
Dipole moment mu (Debye): 1.5752
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1053.1096
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -403.070088
Internal energy at 298.15 K (Hartree): -403.061814
Enthalpy at 298.15 K (Hartree): -403.06087
Free energy at 298.15 K (Hartree): -403.102739
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1877.0306486691
Atomization energy at 298.15 K (kcal/mol): -1889.6140866461
Atomization enthalpy at 298.15 K (kcal/mol): -1900.875990669
Atomization free energy at 298.15 K (kcal/mol): -1741.270959046