Molecule SMILES: CC12CC1CN2C=O
Rotational constants A, B, C (GHz): 3.60593, 1.70905, 1.39576
Dipole moment mu (Debye): 4.2535
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 929.1845
Zero-point vibrational energy (Hartree): 0.142005
Internal energy at 0 K (Hartree): -363.854441
Internal energy at 298.15 K (Hartree): -363.846768
Enthalpy at 298.15 K (Hartree): -363.845823
Free energy at 298.15 K (Hartree): -363.886494
Heat capacity at 298.15 K (cal/mol K): 28.499
Atomization energy at 0 K (kcal/mol): -1645.9008862081
Atomization energy at 298.15 K (kcal/mol): -1656.1951713531
Atomization enthalpy at 298.15 K (kcal/mol): -1665.678087361
Atomization free energy at 298.15 K (kcal/mol): -1532.2640263801