Molecule SMILES: CC1=CCC2C1N2C=O
Rotational constants A, B, C (GHz): 2.13243, 1.84126, 1.3128
Dipole moment mu (Debye): 3.2673
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1040.023
Zero-point vibrational energy (Hartree): 0.147695
Internal energy at 0 K (Hartree): -401.959654
Internal energy at 298.15 K (Hartree): -401.95148
Enthalpy at 298.15 K (Hartree): -401.950536
Free energy at 298.15 K (Hartree): -401.992422
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1808.0749396771
Atomization energy at 298.15 K (kcal/mol): -1818.9440230661
Atomization enthalpy at 298.15 K (kcal/mol): -1829.019935079
Atomization free energy at 298.15 K (kcal/mol): -1685.7596303791