Molecule SMILES: CC1COC2CC3C2N13
Rotational constants A, B, C (GHz): 2.6149, 1.85637, 1.43247
Dipole moment mu (Debye): 0.9482
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 987.9594
Zero-point vibrational energy (Hartree): 0.173404
Internal energy at 0 K (Hartree): -403.102423
Internal energy at 298.15 K (Hartree): -403.095114
Enthalpy at 298.15 K (Hartree): -403.094169
Free energy at 298.15 K (Hartree): -403.133859
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1897.3211521841
Atomization energy at 298.15 K (kcal/mol): -1910.5101363461
Atomization enthalpy at 298.15 K (kcal/mol): -1921.77141286
Atomization free energy at 298.15 K (kcal/mol): -1760.799039126