Molecule SMILES: CC1C2COC2C2CN12
Rotational constants A, B, C (GHz): 2.44497, 1.9285, 1.40374
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 992.0914
Zero-point vibrational energy (Hartree): 0.173159
Internal energy at 0 K (Hartree): -403.106296
Internal energy at 298.15 K (Hartree): -403.0988
Enthalpy at 298.15 K (Hartree): -403.097856
Free energy at 298.15 K (Hartree): -403.138067
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1899.7514945411
Atomization energy at 298.15 K (kcal/mol): -1912.82313452
Atomization enthalpy at 298.15 K (kcal/mol): -1924.085038543
Atomization free energy at 298.15 K (kcal/mol): -1763.439596998