Molecule SMILES: CC(=O)C1C2C3CC3N12
Rotational constants A, B, C (GHz): 2.97046, 1.40459, 1.37344
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1034.1189
Zero-point vibrational energy (Hartree): 0.14613
Internal energy at 0 K (Hartree): -401.864062
Internal energy at 298.15 K (Hartree): -401.855901
Enthalpy at 298.15 K (Hartree): -401.854957
Free energy at 298.15 K (Hartree): -401.896963
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1748.0900993491
Atomization energy at 298.15 K (kcal/mol): -1758.9673403551
Atomization enthalpy at 298.15 K (kcal/mol): -1769.043252368
Atomization free energy at 298.15 K (kcal/mol): -1625.8582487481