Molecule SMILES: COCC1(C)C(C)N1C
Rotational constants A, B, C (GHz): 2.22296, 1.10218, 1.01072
Dipole moment mu (Debye): 2.1625
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1408.7902
Zero-point vibrational energy (Hartree): 0.213959
Internal energy at 0 K (Hartree): -405.510234
Internal energy at 298.15 K (Hartree): -405.498829
Enthalpy at 298.15 K (Hartree): -405.497885
Free energy at 298.15 K (Hartree): -405.546684
Heat capacity at 298.15 K (cal/mol K): 40.764
Atomization energy at 0 K (kcal/mol): -2152.5409851551
Atomization energy at 298.15 K (kcal/mol): -2166.7139034291
Atomization enthalpy at 298.15 K (kcal/mol): -2180.347791472
Atomization free energy at 298.15 K (kcal/mol): -1992.4232786791