Molecule SMILES: COCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.99511, 1.47192, 1.18132
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1128.0293
Zero-point vibrational energy (Hartree): 0.186195
Internal energy at 0 K (Hartree): -366.222305
Internal energy at 298.15 K (Hartree): -366.212583
Enthalpy at 298.15 K (Hartree): -366.211638
Free energy at 298.15 K (Hartree): -366.256609
Heat capacity at 298.15 K (cal/mol K): 34.908
Atomization energy at 0 K (kcal/mol): -1876.0536171561
Atomization energy at 298.15 K (kcal/mol): -1888.616347336
Atomization enthalpy at 298.15 K (kcal/mol): -1900.471247364
Atomization free energy at 298.15 K (kcal/mol): -1737.087356543