Molecule SMILES: COCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.2451, 1.01668, 0.86093
Dipole moment mu (Debye): 2.3549
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1395.5724
Zero-point vibrational energy (Hartree): 0.169921
Internal energy at 0 K (Hartree): -440.217774
Internal energy at 298.15 K (Hartree): -440.208305
Enthalpy at 298.15 K (Hartree): -440.207361
Free energy at 298.15 K (Hartree): -440.252762
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1833.0290900801
Atomization energy at 298.15 K (kcal/mol): -1844.8620272931
Atomization enthalpy at 298.15 K (kcal/mol): -1856.123931316
Atomization free energy at 298.15 K (kcal/mol): -1698.479865318