Molecule SMILES: CC12CC3C4N3C1C24O
Rotational constants A, B, C (GHz): 2.61279, 2.04949, 1.49043
Dipole moment mu (Debye): 2.8521
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 926.6673
Zero-point vibrational energy (Hartree): 0.148097
Internal energy at 0 K (Hartree): -401.888173
Internal energy at 298.15 K (Hartree): -401.880767
Enthalpy at 298.15 K (Hartree): -401.879823
Free energy at 298.15 K (Hartree): -401.919423
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1763.219968848
Atomization energy at 298.15 K (kcal/mol): -1774.5709791491
Atomization enthalpy at 298.15 K (kcal/mol): -1784.646891162
Atomization free energy at 298.15 K (kcal/mol): -1639.9521008881