Molecule SMILES: CCn1c(ccn1)C=O
Rotational constants A, B, C (GHz): 2.15124, 1.58167, 0.9808
Dipole moment mu (Debye): 2.5414
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1192.9155
Zero-point vibrational energy (Hartree): 0.136809
Internal energy at 0 K (Hartree): -418.044374
Internal energy at 298.15 K (Hartree): -418.035936
Enthalpy at 298.15 K (Hartree): -418.034991
Free energy at 298.15 K (Hartree): -418.078266
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1712.633330813
Atomization energy at 298.15 K (kcal/mol): -1722.447571573
Atomization enthalpy at 298.15 K (kcal/mol): -1731.929860072
Atomization free energy at 298.15 K (kcal/mol): -1597.400715598