Molecule SMILES: CC1CC=CCC(=O)N1
Rotational constants A, B, C (GHz): 2.13482, 1.62302, 0.99183
Dipole moment mu (Debye): 3.7563
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1216.7768
Zero-point vibrational energy (Hartree): 0.172542
Internal energy at 0 K (Hartree): -403.193231
Internal energy at 298.15 K (Hartree): -403.18458
Enthalpy at 298.15 K (Hartree): -403.183636
Free energy at 298.15 K (Hartree): -403.226737
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1954.3039894561
Atomization energy at 298.15 K (kcal/mol): -1966.6508565401
Atomization enthalpy at 298.15 K (kcal/mol): -1977.912760563
Atomization free energy at 298.15 K (kcal/mol): -1819.0808200281