Molecule SMILES: CC12C3C1C1(CO)C2N31
Rotational constants A, B, C (GHz): 4.53398, 1.15594, 1.14686
Dipole moment mu (Debye): 2.9208
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1139.1809
Zero-point vibrational energy (Hartree): 0.146913
Internal energy at 0 K (Hartree): -401.8256
Internal energy at 298.15 K (Hartree): -401.817643
Enthalpy at 298.15 K (Hartree): -401.816699
Free energy at 298.15 K (Hartree): -401.857894
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1723.9548481911
Atomization energy at 298.15 K (kcal/mol): -1734.9601010331
Atomization enthalpy at 298.15 K (kcal/mol): -1745.036013046
Atomization free energy at 298.15 K (kcal/mol): -1601.3420996271