Molecule SMILES: CC12NC3C(C=C1)C23O
Rotational constants A, B, C (GHz): 2.16689, 2.10402, 1.63937
Dipole moment mu (Debye): 1.4042
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 928.4036
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -401.894545
Internal energy at 298.15 K (Hartree): -401.886887
Enthalpy at 298.15 K (Hartree): -401.885942
Free energy at 298.15 K (Hartree): -401.925926
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1767.218456196
Atomization energy at 298.15 K (kcal/mol): -1778.4113342291
Atomization enthalpy at 298.15 K (kcal/mol): -1788.486618733
Atomization free energy at 298.15 K (kcal/mol): -1644.032791915