Molecule SMILES: CC1=CC23CNC2C1O3
Rotational constants A, B, C (GHz): 3.37127, 1.48605, 1.34403
Dipole moment mu (Debye): 2.062
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1020.731
Zero-point vibrational energy (Hartree): 0.147324
Internal energy at 0 K (Hartree): -401.791531
Internal energy at 298.15 K (Hartree): -401.784082
Enthalpy at 298.15 K (Hartree): -401.783138
Free energy at 298.15 K (Hartree): -401.823001
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1702.5762440701
Atomization energy at 298.15 K (kcal/mol): -1713.9002714841
Atomization enthalpy at 298.15 K (kcal/mol): -1723.976183497
Atomization free energy at 298.15 K (kcal/mol): -1579.44642809