Molecule SMILES: CN=C1C(=O)OCO1
Rotational constants A, B, C (GHz): 3.63381, 1.87513, 1.25651
Dipole moment mu (Debye): 4.318
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 907.5533
Zero-point vibrational energy (Hartree): 0.095297
Internal energy at 0 K (Hartree): -435.771982
Internal energy at 298.15 K (Hartree): -435.764557
Enthalpy at 298.15 K (Hartree): -435.763612
Free energy at 298.15 K (Hartree): -435.804598
Heat capacity at 298.15 K (cal/mol K): 25.024
Atomization energy at 0 K (kcal/mol): -1321.490655879
Atomization energy at 298.15 K (kcal/mol): -1328.385097262
Atomization enthalpy at 298.15 K (kcal/mol): -1335.49602925
Atomization free energy at 298.15 K (kcal/mol): -1234.436959818