Molecule SMILES: CCN=c1n(nco1)C
Rotational constants A, B, C (GHz): 3.34829, 1.08196, 0.83045
Dipole moment mu (Debye): 1.0897
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1388.854
Zero-point vibrational energy (Hartree): 0.146761
Internal energy at 0 K (Hartree): -435.27289
Internal energy at 298.15 K (Hartree): -435.263307
Enthalpy at 298.15 K (Hartree): -435.262363
Free energy at 298.15 K (Hartree): -435.310974
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1707.0823861991
Atomization energy at 298.15 K (kcal/mol): -1717.066054389
Atomization enthalpy at 298.15 K (kcal/mol): -1727.141966402
Atomization free energy at 298.15 K (kcal/mol): -1587.486700907