Molecule SMILES: CC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 3.45441, 1.84908, 1.5377
Dipole moment mu (Debye): 2.0808
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 873.2631
Zero-point vibrational energy (Hartree): 0.14145
Internal energy at 0 K (Hartree): -363.825639
Internal energy at 298.15 K (Hartree): -363.818033
Enthalpy at 298.15 K (Hartree): -363.817089
Free energy at 298.15 K (Hartree): -363.857435
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1627.82737199
Atomization energy at 298.15 K (kcal/mol): -1638.1637002381
Atomization enthalpy at 298.15 K (kcal/mol): -1647.647243755
Atomization free energy at 298.15 K (kcal/mol): -1514.0292423491