Molecule SMILES: CC1C=CCN(C)C1=O
Rotational constants A, B, C (GHz): 2.21089, 1.74836, 1.05115
Dipole moment mu (Debye): 3.2947
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1176.5541
Zero-point vibrational energy (Hartree): 0.171685
Internal energy at 0 K (Hartree): -403.19934
Internal energy at 298.15 K (Hartree): -403.190236
Enthalpy at 298.15 K (Hartree): -403.189291
Free energy at 298.15 K (Hartree): -403.233507
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1958.137441937
Atomization energy at 298.15 K (kcal/mol): -1970.2000474441
Atomization enthalpy at 298.15 K (kcal/mol): -1981.461323958
Atomization free energy at 298.15 K (kcal/mol): -1823.329055958