Molecule SMILES: COCC1C(O)CN1C
Rotational constants A, B, C (GHz): 2.36777, 1.11773, 0.82499
Dipole moment mu (Debye): 0.7361
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1461.3075
Zero-point vibrational energy (Hartree): 0.192433
Internal energy at 0 K (Hartree): -441.441367
Internal energy at 298.15 K (Hartree): -441.431101
Enthalpy at 298.15 K (Hartree): -441.430156
Free energy at 298.15 K (Hartree): -441.47697
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -1972.9930900031
Atomization energy at 298.15 K (kcal/mol): -1986.1030080311
Atomization enthalpy at 298.15 K (kcal/mol): -1998.550276555
Atomization free energy at 298.15 K (kcal/mol): -1825.458821504