Molecule SMILES: OCC1(O)CC1NC=O
Rotational constants A, B, C (GHz): 2.17922, 1.55742, 1.09816
Dipole moment mu (Debye): 4.4926
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1125.7771
Zero-point vibrational energy (Hartree): 0.147321
Internal energy at 0 K (Hartree): -476.229104
Internal energy at 298.15 K (Hartree): -476.220235
Enthalpy at 298.15 K (Hartree): -476.219291
Free energy at 298.15 K (Hartree): -476.262461
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1703.8055342011
Atomization energy at 298.15 K (kcal/mol): -1714.237243817
Atomization enthalpy at 298.15 K (kcal/mol): -1724.31315583
Atomization free energy at 298.15 K (kcal/mol): -1581.34778036