Molecule SMILES: COCC1(CN1)C(C)C
Rotational constants A, B, C (GHz): 2.34888, 1.03925, 0.92229
Dipole moment mu (Debye): 2.3586
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1469.5823
Zero-point vibrational energy (Hartree): 0.215818
Internal energy at 0 K (Hartree): -405.518463
Internal energy at 298.15 K (Hartree): -405.507597
Enthalpy at 298.15 K (Hartree): -405.506653
Free energy at 298.15 K (Hartree): -405.55452
Heat capacity at 298.15 K (cal/mol K): 39.594
Atomization energy at 0 K (kcal/mol): -2157.704756716
Atomization energy at 298.15 K (kcal/mol): -2172.215902341
Atomization enthalpy at 298.15 K (kcal/mol): -2185.849790384
Atomization free energy at 298.15 K (kcal/mol): -1997.3404392031