Molecule SMILES: CC1CNC(C)=CC1=O
Rotational constants A, B, C (GHz): 2.9443, 1.28682, 0.92789
Dipole moment mu (Debye): 5.2855
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1285.2143
Zero-point vibrational energy (Hartree): 0.171556
Internal energy at 0 K (Hartree): -403.203938
Internal energy at 298.15 K (Hartree): -403.194803
Enthalpy at 298.15 K (Hartree): -403.193859
Free energy at 298.15 K (Hartree): -403.237599
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1961.022728319
Atomization energy at 298.15 K (kcal/mol): -1973.065881047
Atomization enthalpy at 298.15 K (kcal/mol): -1984.32778507
Atomization free energy at 298.15 K (kcal/mol): -1825.896822786