Molecule SMILES: CCC(=O)n1cncn1
Rotational constants A, B, C (GHz): 4.58377, 1.07064, 0.87719
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1279.2841
Zero-point vibrational energy (Hartree): 0.125202
Internal energy at 0 K (Hartree): -434.123044
Internal energy at 298.15 K (Hartree): -434.114813
Enthalpy at 298.15 K (Hartree): -434.113868
Free energy at 298.15 K (Hartree): -434.156829
Heat capacity at 298.15 K (cal/mol K): 28.96
Atomization energy at 0 K (kcal/mol): -1613.395292499
Atomization energy at 298.15 K (kcal/mol): -1622.450247369
Atomization enthalpy at 298.15 K (kcal/mol): -1631.3395398631
Atomization free energy at 298.15 K (kcal/mol): -1504.4729077881