Molecule SMILES: CC1CC2=C(OC=N2)O1
Rotational constants A, B, C (GHz): 4.30602, 1.33283, 1.08495
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1087.0329
Zero-point vibrational energy (Hartree): 0.126014
Internal energy at 0 K (Hartree): -437.905056
Internal energy at 298.15 K (Hartree): -437.897761
Enthalpy at 298.15 K (Hartree): -437.896817
Free energy at 298.15 K (Hartree): -437.937668
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1637.4809704461
Atomization energy at 298.15 K (kcal/mol): -1647.123901249
Atomization enthalpy at 298.15 K (kcal/mol): -1656.013821252
Atomization free energy at 298.15 K (kcal/mol): -1528.182707844