Molecule SMILES: ON=C1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.79888, 1.25039, 0.99347
Dipole moment mu (Debye): 3.1616
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1125.3731
Zero-point vibrational energy (Hartree): 0.113212
Internal energy at 0 K (Hartree): -453.867795
Internal energy at 298.15 K (Hartree): -453.860422
Enthalpy at 298.15 K (Hartree): -453.859477
Free energy at 298.15 K (Hartree): -453.899829
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1465.495186253
Atomization energy at 298.15 K (kcal/mol): -1474.1999911011
Atomization enthalpy at 298.15 K (kcal/mol): -1482.49628759
Atomization free energy at 298.15 K (kcal/mol): -1362.211597416