Molecule SMILES: CC12C3CN1CC2C3O
Rotational constants A, B, C (GHz): 2.40193, 1.71372, 1.52622
Dipole moment mu (Debye): 1.6173
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1001.3237
Zero-point vibrational energy (Hartree): 0.171682
Internal energy at 0 K (Hartree): -403.088521
Internal energy at 298.15 K (Hartree): -403.080636
Enthalpy at 298.15 K (Hartree): -403.079692
Free energy at 298.15 K (Hartree): -403.12032
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1888.5975220661
Atomization energy at 298.15 K (kcal/mol): -1901.4250610441
Atomization enthalpy at 298.15 K (kcal/mol): -1912.686965067
Atomization free energy at 298.15 K (kcal/mol): -1752.303194775