Molecule SMILES: CC1NC11CCC(C)=C1
Rotational constants A, B, C (GHz): 3.77908, 1.0008, 0.9026
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 92.06
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1411.2939
Zero-point vibrational energy (Hartree): 0.194307
Internal energy at 0 K (Hartree): -367.21859
Internal energy at 298.15 K (Hartree): -367.209237
Enthalpy at 298.15 K (Hartree): -367.208292
Free energy at 298.15 K (Hartree): -367.252708
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -2106.550223036
Atomization energy at 298.15 K (kcal/mol): -2120.234311799
Atomization enthalpy at 298.15 K (kcal/mol): -2132.681580323
Atomization free energy at 298.15 K (kcal/mol): -1958.596151016