Molecule SMILES: CC1(C)NC11CCC=C1
Rotational constants A, B, C (GHz): 3.0941, 1.2603, 1.05821
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1243.56
Zero-point vibrational energy (Hartree): 0.194333
Internal energy at 0 K (Hartree): -367.213675
Internal energy at 298.15 K (Hartree): -367.20453
Enthalpy at 298.15 K (Hartree): -367.203586
Free energy at 298.15 K (Hartree): -367.247201
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -2103.466016301
Atomization energy at 298.15 K (kcal/mol): -2117.280626936
Atomization enthalpy at 298.15 K (kcal/mol): -2129.728522969
Atomization free energy at 298.15 K (kcal/mol): -1955.140458953