Molecule SMILES: CC1C2COC1C21CN1
Rotational constants A, B, C (GHz): 3.186, 1.47297, 1.28617
Dipole moment mu (Debye): 2.8639
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1065.0284
Zero-point vibrational energy (Hartree): 0.17256
Internal energy at 0 K (Hartree): -403.092936
Internal energy at 298.15 K (Hartree): -403.085193
Enthalpy at 298.15 K (Hartree): -403.084249
Free energy at 298.15 K (Hartree): -403.124737
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1891.3679743011
Atomization energy at 298.15 K (kcal/mol): -1904.284619557
Atomization enthalpy at 298.15 K (kcal/mol): -1915.54652358
Atomization free energy at 298.15 K (kcal/mol): -1755.074902028