Molecule SMILES: CCn1c(=O)cncn1
Rotational constants A, B, C (GHz): 2.90842, 1.53375, 1.09012
Dipole moment mu (Debye): 1.852
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1089.4958
Zero-point vibrational energy (Hartree): 0.125859
Internal energy at 0 K (Hartree): -434.099306
Internal energy at 298.15 K (Hartree): -434.091449
Enthalpy at 298.15 K (Hartree): -434.090505
Free energy at 298.15 K (Hartree): -434.132248
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1598.499483857
Atomization energy at 298.15 K (kcal/mol): -1607.789127093
Atomization enthalpy at 298.15 K (kcal/mol): -1616.679047096
Atomization free energy at 298.15 K (kcal/mol): -1489.048109059