Molecule SMILES: CC12C3CN1CC2C3=O
Rotational constants A, B, C (GHz): 2.58161, 1.67647, 1.56796
Dipole moment mu (Debye): 1.9335
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 962.8356
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -401.909274
Internal energy at 298.15 K (Hartree): -401.901825
Enthalpy at 298.15 K (Hartree): -401.900881
Free energy at 298.15 K (Hartree): -401.940904
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1776.461036257
Atomization energy at 298.15 K (kcal/mol): -1787.785063671
Atomization enthalpy at 298.15 K (kcal/mol): -1797.860975684
Atomization free energy at 298.15 K (kcal/mol): -1653.431621717