Molecule SMILES: CCc1c(ncn1C)O
Rotational constants A, B, C (GHz): 1.98266, 1.7328, 0.99767
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1212.1004
Zero-point vibrational energy (Hartree): 0.159693
Internal energy at 0 K (Hartree): -419.254995
Internal energy at 298.15 K (Hartree): -419.245561
Enthalpy at 298.15 K (Hartree): -419.244617
Free energy at 298.15 K (Hartree): -419.289558
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1844.457283988
Atomization energy at 298.15 K (kcal/mol): -1855.4236312721
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0925392901
Atomization free energy at 298.15 K (kcal/mol): -1716.27476554