Molecule SMILES: C1NC11C=CCC11CO1
Rotational constants A, B, C (GHz): 2.18228, 2.12986, 1.27727
Dipole moment mu (Debye): 2.596
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1006.6404
Zero-point vibrational energy (Hartree): 0.148554
Internal energy at 0 K (Hartree): -401.909053
Internal energy at 298.15 K (Hartree): -401.901514
Enthalpy at 298.15 K (Hartree): -401.900569
Free energy at 298.15 K (Hartree): -401.941371
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1776.322356768
Atomization energy at 298.15 K (kcal/mol): -1787.5899083721
Atomization enthalpy at 298.15 K (kcal/mol): -1797.665192876
Atomization free energy at 298.15 K (kcal/mol): -1653.72466842