Molecule SMILES: CCc1cnoc1C
Rotational constants A, B, C (GHz): 3.12562, 1.75908, 1.22463
Dipole moment mu (Debye): 3.3749
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1009.4195
Zero-point vibrational energy (Hartree): 0.141862
Internal energy at 0 K (Hartree): -363.875403
Internal energy at 298.15 K (Hartree): -363.867189
Enthalpy at 298.15 K (Hartree): -363.866245
Free energy at 298.15 K (Hartree): -363.908946
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1659.0547298661
Atomization energy at 298.15 K (kcal/mol): -1669.0095326421
Atomization enthalpy at 298.15 K (kcal/mol): -1678.493076159
Atomization free energy at 298.15 K (kcal/mol): -1546.3528584481