Molecule SMILES: C1C(=CNC1=O)CCO
Rotational constants A, B, C (GHz): 4.81752, 0.74377, 0.6745
Dipole moment mu (Debye): 2.8857
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1613.038
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -439.12785
Internal energy at 298.15 K (Hartree): -439.118672
Enthalpy at 298.15 K (Hartree): -439.117728
Free energy at 298.15 K (Hartree): -439.162653
Heat capacity at 298.15 K (cal/mol K): 33.109
Atomization energy at 0 K (kcal/mol): -1776.9435906781
Atomization energy at 298.15 K (kcal/mol): -1787.1820275221
Atomization enthalpy at 298.15 K (kcal/mol): -1797.257939535
Atomization free energy at 298.15 K (kcal/mol): -1655.6492385231