Molecule SMILES: CC1C2C3C4N1C2C34O
Rotational constants A, B, C (GHz): 4.39281, 1.37848, 1.35418
Dipole moment mu (Debye): 0.27
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1000.0099
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -401.849287
Internal energy at 298.15 K (Hartree): -401.842064
Enthalpy at 298.15 K (Hartree): -401.84112
Free energy at 298.15 K (Hartree): -401.880439
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1738.818653874
Atomization energy at 298.15 K (kcal/mol): -1750.2844983221
Atomization enthalpy at 298.15 K (kcal/mol): -1760.360410335
Atomization free energy at 298.15 K (kcal/mol): -1615.4892900321