Molecule SMILES: CC1CC2NC2C11CO1
Rotational constants A, B, C (GHz): 2.33848, 1.72394, 1.35593
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1044.4838
Zero-point vibrational energy (Hartree): 0.172164
Internal energy at 0 K (Hartree): -403.116034
Internal energy at 298.15 K (Hartree): -403.108065
Enthalpy at 298.15 K (Hartree): -403.107121
Free energy at 298.15 K (Hartree): -403.148178
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1905.8621771831
Atomization energy at 298.15 K (kcal/mol): -1918.6370054051
Atomization enthalpy at 298.15 K (kcal/mol): -1929.898909428
Atomization free energy at 298.15 K (kcal/mol): -1769.784340497