Molecule SMILES: COC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 4.94833, 0.93127, 0.90282
Dipole moment mu (Debye): 3.5404
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1325.9343
Zero-point vibrational energy (Hartree): 0.146741
Internal energy at 0 K (Hartree): -439.018632
Internal energy at 298.15 K (Hartree): -439.010203
Enthalpy at 298.15 K (Hartree): -439.009259
Free energy at 298.15 K (Hartree): -439.052182
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1708.4083127161
Atomization energy at 298.15 K (kcal/mol): -1719.116753801
Atomization enthalpy at 298.15 K (kcal/mol): -1729.192665814
Atomization free energy at 298.15 K (kcal/mol): -1586.3276917841