Molecule SMILES: OCC(CC=O)C1CN1
Rotational constants A, B, C (GHz): 2.5897, 1.04171, 0.8107
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1421.4214
Zero-point vibrational energy (Hartree): 0.169703
Internal energy at 0 K (Hartree): -440.258683
Internal energy at 298.15 K (Hartree): -440.249055
Enthalpy at 298.15 K (Hartree): -440.248111
Free energy at 298.15 K (Hartree): -440.293971
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -1858.6998557611
Atomization energy at 298.15 K (kcal/mol): -1870.433019043
Atomization enthalpy at 298.15 K (kcal/mol): -1881.694923066
Atomization free energy at 298.15 K (kcal/mol): -1724.338883699