Molecule SMILES: OC1C2N3CC3C12C=O
Rotational constants A, B, C (GHz): 2.61373, 1.55745, 1.20903
Dipole moment mu (Debye): 3.8876
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1033.8396
Zero-point vibrational energy (Hartree): 0.123067
Internal energy at 0 K (Hartree): -437.792221
Internal energy at 298.15 K (Hartree): -437.784397
Enthalpy at 298.15 K (Hartree): -437.783452
Free energy at 298.15 K (Hartree): -437.824432
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1566.675992431
Atomization energy at 298.15 K (kcal/mol): -1575.986970973
Atomization enthalpy at 298.15 K (kcal/mol): -1584.876263467
Atomization free energy at 298.15 K (kcal/mol): -1457.1260987201