Molecule SMILES: CC(=O)N1C=CC2CC12
Rotational constants A, B, C (GHz): 3.41096, 1.35734, 1.04656
Dipole moment mu (Debye): 2.9456
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1148.7308
Zero-point vibrational energy (Hartree): 0.148295
Internal energy at 0 K (Hartree): -401.977999
Internal energy at 298.15 K (Hartree): -401.969973
Enthalpy at 298.15 K (Hartree): -401.969029
Free energy at 298.15 K (Hartree): -402.010703
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1819.586592282
Atomization energy at 298.15 K (kcal/mol): -1830.548547003
Atomization enthalpy at 298.15 K (kcal/mol): -1840.624459016
Atomization free energy at 298.15 K (kcal/mol): -1697.231122408