Molecule SMILES: CC1C2C=CCN2C1=O
Rotational constants A, B, C (GHz): 2.51262, 1.80774, 1.29037
Dipole moment mu (Debye): 3.4367
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1017.3264
Zero-point vibrational energy (Hartree): 0.149361
Internal energy at 0 K (Hartree): -401.977984
Internal energy at 298.15 K (Hartree): -401.970305
Enthalpy at 298.15 K (Hartree): -401.969361
Free energy at 298.15 K (Hartree): -402.01017
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1819.5771796471
Atomization energy at 298.15 K (kcal/mol): -1830.7568799911
Atomization enthalpy at 298.15 K (kcal/mol): -1840.832792004
Atomization free energy at 298.15 K (kcal/mol): -1696.8966601111