Molecule SMILES: CC1C2C3N1CC23CO
Rotational constants A, B, C (GHz): 4.66915, 1.07714, 0.9999
Dipole moment mu (Debye): 2.9175
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1249.6008
Zero-point vibrational energy (Hartree): 0.170826
Internal energy at 0 K (Hartree): -403.066689
Internal energy at 298.15 K (Hartree): -403.058186
Enthalpy at 298.15 K (Hartree): -403.057242
Free energy at 298.15 K (Hartree): -403.099674
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1874.897745578
Atomization energy at 298.15 K (kcal/mol): -1887.337483994
Atomization enthalpy at 298.15 K (kcal/mol): -1898.599388017
Atomization free energy at 298.15 K (kcal/mol): -1739.347643961