Molecule SMILES: C1CN1C1C2CC1O2
Rotational constants A, B, C (GHz): 5.30034, 1.53272, 1.43398
Dipole moment mu (Debye): 2.0923
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 905.7693
Zero-point vibrational energy (Hartree): 0.14257
Internal energy at 0 K (Hartree): -363.745157
Internal energy at 298.15 K (Hartree): -363.73841
Enthalpy at 298.15 K (Hartree): -363.737465
Free energy at 298.15 K (Hartree): -363.776519
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1577.324192652
Atomization energy at 298.15 K (kcal/mol): -1588.199551131
Atomization enthalpy at 298.15 K (kcal/mol): -1597.682467139
Atomization free energy at 298.15 K (kcal/mol): -1463.253724105