Molecule SMILES: O=C1C2C3C(N13)C21CO1
Rotational constants A, B, C (GHz): 3.42611, 1.64012, 1.36284
Dipole moment mu (Debye): 5.1955
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 916.4674
Zero-point vibrational energy (Hartree): 0.100736
Internal energy at 0 K (Hartree): -436.609186
Internal energy at 298.15 K (Hartree): -436.602651
Enthalpy at 298.15 K (Hartree): -436.601707
Free energy at 298.15 K (Hartree): -436.640154
Heat capacity at 298.15 K (cal/mol K): 25.706
Atomization energy at 0 K (kcal/mol): -1452.1625025301
Atomization energy at 298.15 K (kcal/mol): -1460.505234685
Atomization enthalpy at 298.15 K (kcal/mol): -1468.209162678
Atomization free energy at 298.15 K (kcal/mol): -1355.203576904