Molecule SMILES: CC12C3C=CC(C1O)N23
Rotational constants A, B, C (GHz): 2.51402, 1.96094, 1.4827
Dipole moment mu (Debye): 1.5563
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 946.8904
Zero-point vibrational energy (Hartree): 0.148691
Internal energy at 0 K (Hartree): -401.912538
Internal energy at 298.15 K (Hartree): -401.905006
Enthalpy at 298.15 K (Hartree): -401.904062
Free energy at 298.15 K (Hartree): -401.944053
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1778.5092256331
Atomization energy at 298.15 K (kcal/mol): -1789.7811698001
Atomization enthalpy at 298.15 K (kcal/mol): -1799.857081813
Atomization free energy at 298.15 K (kcal/mol): -1655.4076475581