Molecule SMILES: CC1C2CN2CC11CO1
Rotational constants A, B, C (GHz): 2.51494, 1.71672, 1.25918
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1054.9642
Zero-point vibrational energy (Hartree): 0.171912
Internal energy at 0 K (Hartree): -403.109747
Internal energy at 298.15 K (Hartree): -403.101823
Enthalpy at 298.15 K (Hartree): -403.100879
Free energy at 298.15 K (Hartree): -403.141911
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1901.9170281001
Atomization energy at 298.15 K (kcal/mol): -1914.7200942271
Atomization enthalpy at 298.15 K (kcal/mol): -1925.98199825
Atomization free energy at 298.15 K (kcal/mol): -1765.851741594