Molecule SMILES: CC1CC2NC12CC=O
Rotational constants A, B, C (GHz): 2.79276, 1.1718, 0.97039
Dipole moment mu (Debye): 2.734
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1272.447
Zero-point vibrational energy (Hartree): 0.169599
Internal energy at 0 K (Hartree): -403.116643
Internal energy at 298.15 K (Hartree): -403.107495
Enthalpy at 298.15 K (Hartree): -403.106551
Free energy at 298.15 K (Hartree): -403.151336
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -1906.244330164
Atomization energy at 298.15 K (kcal/mol): -1918.279325275
Atomization enthalpy at 298.15 K (kcal/mol): -1929.541229298
Atomization free energy at 298.15 K (kcal/mol): -1771.7660139191