Molecule SMILES: OC1CC2CC12OC=N
Rotational constants A, B, C (GHz): 3.03618, 1.17251, 0.98885
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1232.4064
Zero-point vibrational energy (Hartree): 0.14656
Internal energy at 0 K (Hartree): -439.043784
Internal energy at 298.15 K (Hartree): -439.034961
Enthalpy at 298.15 K (Hartree): -439.034017
Free energy at 298.15 K (Hartree): -439.078001
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1724.1914190841
Atomization energy at 298.15 K (kcal/mol): -1734.6526216231
Atomization enthalpy at 298.15 K (kcal/mol): -1744.728533636
Atomization free energy at 298.15 K (kcal/mol): -1602.5293466551