Molecule SMILES: CC1C2C1C(=O)C1CN21
Rotational constants A, B, C (GHz): 2.61767, 1.59495, 1.15295
Dipole moment mu (Debye): 2.6782
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1091.5488
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -401.925078
Internal energy at 298.15 K (Hartree): -401.917405
Enthalpy at 298.15 K (Hartree): -401.916461
Free energy at 298.15 K (Hartree): -401.957072
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1786.3781884931
Atomization energy at 298.15 K (kcal/mol): -1797.561653891
Atomization enthalpy at 298.15 K (kcal/mol): -1807.637565904
Atomization free energy at 298.15 K (kcal/mol): -1663.577187229