Molecule SMILES: CC1C2CN(C)C2C1=O
Rotational constants A, B, C (GHz): 2.43613, 1.50387, 1.16357
Dipole moment mu (Debye): 3.1342
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1150.4072
Zero-point vibrational energy (Hartree): 0.170003
Internal energy at 0 K (Hartree): -403.123184
Internal energy at 298.15 K (Hartree): -403.114251
Enthalpy at 298.15 K (Hartree): -403.113307
Free energy at 298.15 K (Hartree): -403.156891
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1910.348866533
Atomization energy at 298.15 K (kcal/mol): -1922.5187760791
Atomization enthalpy at 298.15 K (kcal/mol): -1933.780680102
Atomization free energy at 298.15 K (kcal/mol): -1775.251826414