Molecule SMILES: CC1CC2=C(O)C=CN12
Rotational constants A, B, C (GHz): 3.63877, 1.26644, 0.98357
Dipole moment mu (Debye): 3.0321
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1198.9933
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -401.948619
Internal energy at 298.15 K (Hartree): -401.940361
Enthalpy at 298.15 K (Hartree): -401.939417
Free energy at 298.15 K (Hartree): -401.981469
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1801.1503778621
Atomization energy at 298.15 K (kcal/mol): -1811.9667504951
Atomization enthalpy at 298.15 K (kcal/mol): -1822.042662508
Atomization free energy at 298.15 K (kcal/mol): -1678.8865243021