Molecule SMILES: CN=C(CC=O)OC
Rotational constants A, B, C (GHz): 2.76205, 1.42591, 1.03789
Dipole moment mu (Debye): 2.058
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1146.4458
Zero-point vibrational energy (Hartree): 0.138982
Internal energy at 0 K (Hartree): -401.006881
Internal energy at 298.15 K (Hartree): -400.997241
Enthalpy at 298.15 K (Hartree): -400.996296
Free energy at 298.15 K (Hartree): -401.044171
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1604.8825054051
Atomization energy at 298.15 K (kcal/mol): -1613.941852838
Atomization enthalpy at 298.15 K (kcal/mol): -1623.424768846
Atomization free energy at 298.15 K (kcal/mol): -1494.2758865381