Molecule SMILES: CC1C2C3C4OC4C2N13
Rotational constants A, B, C (GHz): 4.69577, 1.37147, 1.30789
Dipole moment mu (Debye): 3.3062
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1012.0426
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -401.842597
Internal energy at 298.15 K (Hartree): -401.835901
Enthalpy at 298.15 K (Hartree): -401.834957
Free energy at 298.15 K (Hartree): -401.873362
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1734.6206186641
Atomization energy at 298.15 K (kcal/mol): -1746.417160355
Atomization enthalpy at 298.15 K (kcal/mol): -1756.493072368
Atomization free energy at 298.15 K (kcal/mol): -1611.048408839