Molecule SMILES: CC1C=C(C)CNC1=O
Rotational constants A, B, C (GHz): 2.77002, 1.30885, 0.9426
Dipole moment mu (Debye): 3.8133
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1278.1807
Zero-point vibrational energy (Hartree): 0.171587
Internal energy at 0 K (Hartree): -403.209171
Internal energy at 298.15 K (Hartree): -403.199939
Enthalpy at 298.15 K (Hartree): -403.198995
Free energy at 298.15 K (Hartree): -403.243556
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1964.3064829161
Atomization energy at 298.15 K (kcal/mol): -1976.288767271
Atomization enthalpy at 298.15 K (kcal/mol): -1987.550671294
Atomization free energy at 298.15 K (kcal/mol): -1829.6348938991