Molecule SMILES: CC12C3C4C(C1O)C2N34
Rotational constants A, B, C (GHz): 2.48025, 2.10541, 1.54531
Dipole moment mu (Debye): 0.4817
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 913.9435
Zero-point vibrational energy (Hartree): 0.148567
Internal energy at 0 K (Hartree): -401.864044
Internal energy at 298.15 K (Hartree): -401.856845
Enthalpy at 298.15 K (Hartree): -401.855901
Free energy at 298.15 K (Hartree): -401.895223
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1748.078804187
Atomization energy at 298.15 K (kcal/mol): -1759.5597088511
Atomization enthalpy at 298.15 K (kcal/mol): -1769.635620864
Atomization free energy at 298.15 K (kcal/mol): -1624.7663830881