Molecule SMILES: CCn1c(ncn1)O
Rotational constants A, B, C (GHz): 3.3757, 1.96584, 1.35135
Dipole moment mu (Debye): 2.3155
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 899.4118
Zero-point vibrational energy (Hartree): 0.120823
Internal energy at 0 K (Hartree): -396.015805
Internal energy at 298.15 K (Hartree): -396.008369
Enthalpy at 298.15 K (Hartree): -396.007424
Free energy at 298.15 K (Hartree): -396.048213
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1449.949905796
Atomization energy at 298.15 K (kcal/mol): -1458.614550068
Atomization enthalpy at 298.15 K (kcal/mol): -1466.911474066
Atomization free energy at 298.15 K (kcal/mol): -1349.290559597