Molecule SMILES: CC1C2C3C(CO)N2C13
Rotational constants A, B, C (GHz): 5.31775, 0.96301, 0.95064
Dipole moment mu (Debye): 2.8515
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1315.0785
Zero-point vibrational energy (Hartree): 0.171192
Internal energy at 0 K (Hartree): -403.044226
Internal energy at 298.15 K (Hartree): -403.036031
Enthalpy at 298.15 K (Hartree): -403.035087
Free energy at 298.15 K (Hartree): -403.076992
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1860.802010911
Atomization energy at 298.15 K (kcal/mol): -1873.4350220991
Atomization enthalpy at 298.15 K (kcal/mol): -1884.696926122
Atomization free energy at 298.15 K (kcal/mol): -1725.1144848231