Molecule SMILES: OC1COC=NC1
Rotational constants A, B, C (GHz): 5.03136, 2.50139, 1.76859
Dipole moment mu (Debye): 2.5699
Isotropic polarizability alpha (Bohr^3): 53.87
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 681.2488
Zero-point vibrational energy (Hartree): 0.115197
Internal energy at 0 K (Hartree): -361.717469
Internal energy at 298.15 K (Hartree): -361.711126
Enthalpy at 298.15 K (Hartree): -361.710182
Free energy at 298.15 K (Hartree): -361.747585
Heat capacity at 298.15 K (cal/mol K): 23.335
Atomization energy at 0 K (kcal/mol): -1327.464541559
Atomization energy at 298.15 K (kcal/mol): -1335.926500424
Atomization enthalpy at 298.15 K (kcal/mol): -1343.631683435
Atomization free energy at 298.15 K (kcal/mol): -1234.854253303