Molecule SMILES: CN1C(=O)CN=C1OC
Rotational constants A, B, C (GHz): 3.20883, 1.3258, 0.95501
Dipole moment mu (Debye): 3.1865
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1198.8145
Zero-point vibrational energy (Hartree): 0.136074
Internal energy at 0 K (Hartree): -455.201136
Internal energy at 298.15 K (Hartree): -455.192113
Enthalpy at 298.15 K (Hartree): -455.191169
Free energy at 298.15 K (Hartree): -455.235261
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1674.3270439081
Atomization energy at 298.15 K (kcal/mol): -1683.773564394
Atomization enthalpy at 298.15 K (kcal/mol): -1693.256480402
Atomization free energy at 298.15 K (kcal/mol): -1558.984614618