Molecule SMILES: CCc1cnn[nH]c1=O
Rotational constants A, B, C (GHz): 2.92712, 1.42496, 1.03055
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1134.5168
Zero-point vibrational energy (Hartree): 0.125639
Internal energy at 0 K (Hartree): -434.083825
Internal energy at 298.15 K (Hartree): -434.075869
Enthalpy at 298.15 K (Hartree): -434.074924
Free energy at 298.15 K (Hartree): -434.11671
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1588.785017028
Atomization energy at 298.15 K (kcal/mol): -1598.012536873
Atomization enthalpy at 298.15 K (kcal/mol): -1606.9018293671
Atomization free energy at 298.15 K (kcal/mol): -1479.2978742171