Molecule SMILES: NC(=O)OC1COC1=N
Rotational constants A, B, C (GHz): 3.55859, 0.97066, 0.88149
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1305.5684
Zero-point vibrational energy (Hartree): 0.112453
Internal energy at 0 K (Hartree): -491.114775
Internal energy at 298.15 K (Hartree): -491.106199
Enthalpy at 298.15 K (Hartree): -491.105255
Free energy at 298.15 K (Hartree): -491.149954
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1483.8015063101
Atomization energy at 298.15 K (kcal/mol): -1491.750790322
Atomization enthalpy at 298.15 K (kcal/mol): -1500.04771432
Atomization free energy at 298.15 K (kcal/mol): -1382.235409606