Molecule SMILES: CC1=CC2C3N2CC13O
Rotational constants A, B, C (GHz): 2.64246, 1.91709, 1.40047
Dipole moment mu (Debye): 2.5186
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 962.9281
Zero-point vibrational energy (Hartree): 0.147782
Internal energy at 0 K (Hartree): -401.903811
Internal energy at 298.15 K (Hartree): -401.896142
Enthalpy at 298.15 K (Hartree): -401.895198
Free energy at 298.15 K (Hartree): -401.935408
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1773.0329545901
Atomization energy at 298.15 K (kcal/mol): -1784.2189300241
Atomization enthalpy at 298.15 K (kcal/mol): -1794.294842037
Atomization free energy at 298.15 K (kcal/mol): -1649.9828322531