Molecule SMILES: Cc1[nH]cc(n1)C=O
Rotational constants A, B, C (GHz): 5.24318, 1.40405, 1.1152
Dipole moment mu (Debye): 6.9586
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1011.7127
Zero-point vibrational energy (Hartree): 0.107961
Internal energy at 0 K (Hartree): -378.781205
Internal energy at 298.15 K (Hartree): -378.773873
Enthalpy at 298.15 K (Hartree): -378.772929
Free energy at 298.15 K (Hartree): -378.813141
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1451.683085654
Atomization energy at 298.15 K (kcal/mol): -1459.525065627
Atomization enthalpy at 298.15 K (kcal/mol): -1467.229621129
Atomization free energy at 298.15 K (kcal/mol): -1357.721143012