Molecule SMILES: CC12C3OC1C1C3CN21
Rotational constants A, B, C (GHz): 2.62063, 2.30411, 1.74907
Dipole moment mu (Debye): 0.9754
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 854.4933
Zero-point vibrational energy (Hartree): 0.149836
Internal energy at 0 K (Hartree): -401.875255
Internal energy at 298.15 K (Hartree): -401.868858
Enthalpy at 298.15 K (Hartree): -401.867914
Free energy at 298.15 K (Hartree): -401.905616
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1755.113807586
Atomization energy at 298.15 K (kcal/mol): -1767.097974468
Atomization enthalpy at 298.15 K (kcal/mol): -1777.173886481
Atomization free energy at 298.15 K (kcal/mol): -1631.288084125