Molecule SMILES: CC1CCC(C=O)=C1N
Rotational constants A, B, C (GHz): 2.90558, 1.18776, 0.88125
Dipole moment mu (Debye): 5.4578
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1326.5476
Zero-point vibrational energy (Hartree): 0.171211
Internal energy at 0 K (Hartree): -403.193638
Internal energy at 298.15 K (Hartree): -403.184367
Enthalpy at 298.15 K (Hartree): -403.183423
Free energy at 298.15 K (Hartree): -403.22744
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1954.5593856191
Atomization energy at 298.15 K (kcal/mol): -1966.5171971231
Atomization enthalpy at 298.15 K (kcal/mol): -1977.779101146
Atomization free energy at 298.15 K (kcal/mol): -1819.5219588551