Molecule SMILES: OCCCC1NC1CO
Rotational constants A, B, C (GHz): 4.45934, 0.54428, 0.52641
Dipole moment mu (Debye): 1.8669
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 2115.8488
Zero-point vibrational energy (Hartree): 0.193443
Internal energy at 0 K (Hartree): -441.446227
Internal energy at 298.15 K (Hartree): -441.435572
Enthalpy at 298.15 K (Hartree): -441.434628
Free energy at 298.15 K (Hartree): -441.483482
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -1976.0427837431
Atomization energy at 298.15 K (kcal/mol): -1988.90860077
Atomization enthalpy at 298.15 K (kcal/mol): -2001.356496803
Atomization free energy at 298.15 K (kcal/mol): -1829.5451601121