Molecule SMILES: CN=CN1CCOC1=O
Rotational constants A, B, C (GHz): 3.66657, 1.08174, 0.85188
Dipole moment mu (Debye): 5.8497
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1338.3908
Zero-point vibrational energy (Hartree): 0.136272
Internal energy at 0 K (Hartree): -455.186475
Internal energy at 298.15 K (Hartree): -455.177693
Enthalpy at 298.15 K (Hartree): -455.176749
Free energy at 298.15 K (Hartree): -455.220881
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1665.127134459
Atomization energy at 298.15 K (kcal/mol): -1674.724884614
Atomization enthalpy at 298.15 K (kcal/mol): -1684.207800622
Atomization free energy at 298.15 K (kcal/mol): -1549.961035198