Molecule SMILES: CN=C(CO)OC1CC1
Rotational constants A, B, C (GHz): 2.20902, 1.1494, 0.81957
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1452.8676
Zero-point vibrational energy (Hartree): 0.168454
Internal energy at 0 K (Hartree): -440.258918
Internal energy at 298.15 K (Hartree): -440.248634
Enthalpy at 298.15 K (Hartree): -440.24769
Free energy at 298.15 K (Hartree): -440.295645
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -1858.847320376
Atomization energy at 298.15 K (kcal/mol): -1870.168837754
Atomization enthalpy at 298.15 K (kcal/mol): -1881.430741777
Atomization free energy at 298.15 K (kcal/mol): -1725.389333765