Molecule SMILES: CC1C2C3CN3C12C=O
Rotational constants A, B, C (GHz): 2.57576, 1.56791, 1.19694
Dipole moment mu (Debye): 3.3786
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1076.1956
Zero-point vibrational energy (Hartree): 0.146718
Internal energy at 0 K (Hartree): -401.865691
Internal energy at 298.15 K (Hartree): -401.857519
Enthalpy at 298.15 K (Hartree): -401.856575
Free energy at 298.15 K (Hartree): -401.898259
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1749.1123115101
Atomization energy at 298.15 K (kcal/mol): -1759.9826499171
Atomization enthalpy at 298.15 K (kcal/mol): -1770.05856193
Atomization free energy at 298.15 K (kcal/mol): -1626.6715004121