Molecule SMILES: CC1C(C)C11COC=N1
Rotational constants A, B, C (GHz): 2.77962, 1.245, 1.18544
Dipole moment mu (Debye): 1.551
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1176.9633
Zero-point vibrational energy (Hartree): 0.171106
Internal energy at 0 K (Hartree): -403.155792
Internal energy at 298.15 K (Hartree): -403.146875
Enthalpy at 298.15 K (Hartree): -403.145931
Free energy at 298.15 K (Hartree): -403.189395
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1930.8106800051
Atomization energy at 298.15 K (kcal/mol): -1942.9906296951
Atomization enthalpy at 298.15 K (kcal/mol): -1954.252533718
Atomization free energy at 298.15 K (kcal/mol): -1795.6483789501