Molecule SMILES: CC1CCC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.13696, 1.19581, 0.93119
Dipole moment mu (Debye): 2.981
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1281.6038
Zero-point vibrational energy (Hartree): 0.173197
Internal energy at 0 K (Hartree): -403.203381
Internal energy at 298.15 K (Hartree): -403.194823
Enthalpy at 298.15 K (Hartree): -403.193879
Free energy at 298.15 K (Hartree): -403.236675
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1960.673205806
Atomization energy at 298.15 K (kcal/mol): -1973.078431227
Atomization enthalpy at 298.15 K (kcal/mol): -1984.34033525
Atomization free energy at 298.15 K (kcal/mol): -1825.3170044701