Molecule SMILES: c1cnoc1
Rotational constants A, B, C (GHz): 9.8405, 9.63861, 4.86926
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 35.74
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 272.9362
Zero-point vibrational energy (Hartree): 0.058014
Internal energy at 0 K (Hartree): -245.994065
Internal energy at 298.15 K (Hartree): -245.9905
Enthalpy at 298.15 K (Hartree): -245.989556
Free energy at 298.15 K (Hartree): -246.020256
Heat capacity at 298.15 K (cal/mol K): 12.232
Atomization energy at 0 K (kcal/mol): -818.57921541
Atomization energy at 298.15 K (kcal/mol): -823.452450304
Atomization enthalpy at 298.15 K (kcal/mol): -827.600912303
Atomization free energy at 298.15 K (kcal/mol): -768.758138355