Molecule SMILES: CN1C(=N)OC=C1C=O
Rotational constants A, B, C (GHz): 3.20362, 1.40331, 0.98184
Dipole moment mu (Debye): 2.6004
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1122.5623
Zero-point vibrational energy (Hartree): 0.112478
Internal energy at 0 K (Hartree): -453.979688
Internal energy at 298.15 K (Hartree): -453.971351
Enthalpy at 298.15 K (Hartree): -453.970407
Free energy at 298.15 K (Hartree): -454.013174
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1535.70905079
Atomization energy at 298.15 K (kcal/mol): -1543.808936962
Atomization enthalpy at 298.15 K (kcal/mol): -1552.10586096
Atomization free energy at 298.15 K (kcal/mol): -1433.336605021