Molecule SMILES: CC1CC2N1CC21CO1
Rotational constants A, B, C (GHz): 4.18705, 1.13334, 1.03435
Dipole moment mu (Debye): 2.4137
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1220.6785
Zero-point vibrational energy (Hartree): 0.170715
Internal energy at 0 K (Hartree): -403.08274
Internal energy at 298.15 K (Hartree): -403.074577
Enthalpy at 298.15 K (Hartree): -403.073633
Free energy at 298.15 K (Hartree): -403.115617
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1884.969892537
Atomization energy at 298.15 K (kcal/mol): -1897.622984013
Atomization enthalpy at 298.15 K (kcal/mol): -1908.884888036
Atomization free energy at 298.15 K (kcal/mol): -1749.352019948