Molecule SMILES: CC1C(=O)NCC=C1C
Rotational constants A, B, C (GHz): 2.20997, 1.62421, 1.03521
Dipole moment mu (Debye): 3.5202
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1196.7349
Zero-point vibrational energy (Hartree): 0.171812
Internal energy at 0 K (Hartree): -403.207844
Internal energy at 298.15 K (Hartree): -403.198689
Enthalpy at 298.15 K (Hartree): -403.197745
Free energy at 298.15 K (Hartree): -403.242184
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -1963.473778473
Atomization energy at 298.15 K (kcal/mol): -1975.504381021
Atomization enthalpy at 298.15 K (kcal/mol): -1986.766285044
Atomization free energy at 298.15 K (kcal/mol): -1828.773951551