Molecule SMILES: COCC1CN1C(C)C
Rotational constants A, B, C (GHz): 2.28585, 1.04793, 0.92928
Dipole moment mu (Debye): 1.9967
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1470.1059
Zero-point vibrational energy (Hartree): 0.214957
Internal energy at 0 K (Hartree): -405.509944
Internal energy at 298.15 K (Hartree): -405.49905
Enthalpy at 298.15 K (Hartree): -405.498106
Free energy at 298.15 K (Hartree): -405.546167
Heat capacity at 298.15 K (cal/mol K): 39.426
Atomization energy at 0 K (kcal/mol): -2152.3590075451
Atomization energy at 298.15 K (kcal/mol): -2166.8525829181
Atomization enthalpy at 298.15 K (kcal/mol): -2180.486470961
Atomization free energy at 298.15 K (kcal/mol): -1992.098856526