Molecule SMILES: CC1(CO1)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.35325, 1.33653, 1.20879
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1112.3193
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -403.043517
Internal energy at 298.15 K (Hartree): -403.035465
Enthalpy at 298.15 K (Hartree): -403.034521
Free energy at 298.15 K (Hartree): -403.076252
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1860.3571070301
Atomization energy at 298.15 K (kcal/mol): -1873.079852005
Atomization enthalpy at 298.15 K (kcal/mol): -1884.341756028
Atomization free energy at 298.15 K (kcal/mol): -1724.650128163