Molecule SMILES: CC1=CC23COC2C1N3
Rotational constants A, B, C (GHz): 3.33402, 1.49243, 1.34711
Dipole moment mu (Debye): 0.7149
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1019.8327
Zero-point vibrational energy (Hartree): 0.147431
Internal energy at 0 K (Hartree): -401.791481
Internal energy at 298.15 K (Hartree): -401.784094
Enthalpy at 298.15 K (Hartree): -401.78315
Free energy at 298.15 K (Hartree): -401.822922
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1702.54486862
Atomization energy at 298.15 K (kcal/mol): -1713.907801592
Atomization enthalpy at 298.15 K (kcal/mol): -1723.983713605
Atomization free energy at 298.15 K (kcal/mol): -1579.3968548791