Molecule SMILES: CN1C(CO)C1(C)C
Rotational constants A, B, C (GHz): 3.00653, 1.4182, 1.30107
Dipole moment mu (Debye): 1.3688
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1088.7171
Zero-point vibrational energy (Hartree): 0.185948
Internal energy at 0 K (Hartree): -366.229742
Internal energy at 298.15 K (Hartree): -366.21971
Enthalpy at 298.15 K (Hartree): -366.218766
Free energy at 298.15 K (Hartree): -366.264089
Heat capacity at 298.15 K (cal/mol K): 36.344
Atomization energy at 0 K (kcal/mol): -1880.720401589
Atomization energy at 298.15 K (kcal/mol): -1893.0886039791
Atomization enthalpy at 298.15 K (kcal/mol): -1904.944131516
Atomization free energy at 298.15 K (kcal/mol): -1741.781123863