Molecule SMILES: CN=C1C(=O)OCCO1
Rotational constants A, B, C (GHz): 2.91803, 1.48813, 1.05547
Dipole moment mu (Debye): 3.3644
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1115.586
Zero-point vibrational energy (Hartree): 0.124156
Internal energy at 0 K (Hartree): -475.04783
Internal energy at 298.15 K (Hartree): -475.039503
Enthalpy at 298.15 K (Hartree): -475.038559
Free energy at 298.15 K (Hartree): -475.081442
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1590.397087649
Atomization energy at 298.15 K (kcal/mol): -1599.3918016551
Atomization enthalpy at 298.15 K (kcal/mol): -1608.281721658
Atomization free energy at 298.15 K (kcal/mol): -1481.470310375