Molecule SMILES: CC1C2C1C(=O)C=C2N
Rotational constants A, B, C (GHz): 1.94961, 1.75829, 0.99643
Dipole moment mu (Debye): 5.9412
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1192.3589
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -401.985004
Internal energy at 298.15 K (Hartree): -401.976654
Enthalpy at 298.15 K (Hartree): -401.97571
Free energy at 298.15 K (Hartree): -402.01753
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1823.9822928271
Atomization energy at 298.15 K (kcal/mol): -1834.7409346321
Atomization enthalpy at 298.15 K (kcal/mol): -1844.816846645
Atomization free energy at 298.15 K (kcal/mol): -1701.5151263511