Molecule SMILES: CC1(CCC=C1)NC=O
Rotational constants A, B, C (GHz): 3.20682, 1.16347, 1.09634
Dipole moment mu (Debye): 3.6993
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1204.4053
Zero-point vibrational energy (Hartree): 0.171264
Internal energy at 0 K (Hartree): -403.191072
Internal energy at 298.15 K (Hartree): -403.182089
Enthalpy at 298.15 K (Hartree): -403.181145
Free energy at 298.15 K (Hartree): -403.224727
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1952.9491975251
Atomization energy at 298.15 K (kcal/mol): -1965.0877316211
Atomization enthalpy at 298.15 K (kcal/mol): -1976.349635644
Atomization free energy at 298.15 K (kcal/mol): -1817.8195269381