Molecule SMILES: CC1=CCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.02468, 1.45052, 1.0683
Dipole moment mu (Debye): 4.4082
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1142.0729
Zero-point vibrational energy (Hartree): 0.147883
Internal energy at 0 K (Hartree): -401.964977
Internal energy at 298.15 K (Hartree): -401.95655
Enthalpy at 298.15 K (Hartree): -401.955606
Free energy at 298.15 K (Hartree): -401.99824
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1811.415170084
Atomization energy at 298.15 K (kcal/mol): -1822.1254936961
Atomization enthalpy at 298.15 K (kcal/mol): -1832.201405709
Atomization free energy at 298.15 K (kcal/mol): -1689.4104777411