Molecule SMILES: CC1CC2=CNC=C2O1
Rotational constants A, B, C (GHz): 4.51043, 1.24272, 1.0116
Dipole moment mu (Debye): 1.7286
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1170.2968
Zero-point vibrational energy (Hartree): 0.14999
Internal energy at 0 K (Hartree): -401.983784
Internal energy at 298.15 K (Hartree): -401.97606
Enthalpy at 298.15 K (Hartree): -401.975116
Free energy at 298.15 K (Hartree): -402.015931
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1823.2167318471
Atomization energy at 298.15 K (kcal/mol): -1834.3681942861
Atomization enthalpy at 298.15 K (kcal/mol): -1844.444106299
Atomization free energy at 298.15 K (kcal/mol): -1700.5117394601