Molecule SMILES: OCC1NCC1(O)C=O
Rotational constants A, B, C (GHz): 2.70965, 1.16892, 1.03745
Dipole moment mu (Debye): 1.6136
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1204.4495
Zero-point vibrational energy (Hartree): 0.145946
Internal energy at 0 K (Hartree): -476.191527
Internal energy at 298.15 K (Hartree): -476.182093
Enthalpy at 298.15 K (Hartree): -476.181149
Free energy at 298.15 K (Hartree): -476.226379
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1680.2256285081
Atomization energy at 298.15 K (kcal/mol): -1690.302795539
Atomization enthalpy at 298.15 K (kcal/mol): -1700.378707552
Atomization free energy at 298.15 K (kcal/mol): -1558.706000622