Molecule SMILES: OC1C2CC1C2OC=N
Rotational constants A, B, C (GHz): 4.17567, 0.93593, 0.85096
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1366.3523
Zero-point vibrational energy (Hartree): 0.147629
Internal energy at 0 K (Hartree): -439.021905
Internal energy at 298.15 K (Hartree): -439.013553
Enthalpy at 298.15 K (Hartree): -439.012609
Free energy at 298.15 K (Hartree): -439.055843
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1710.4621496731
Atomization energy at 298.15 K (kcal/mol): -1721.218908951
Atomization enthalpy at 298.15 K (kcal/mol): -1731.294820964
Atomization free energy at 298.15 K (kcal/mol): -1588.6250022331