Molecule SMILES: CC1(C)CN2CC2C=C1
Rotational constants A, B, C (GHz): 2.92787, 1.38261, 1.2523
Dipole moment mu (Debye): 1.1437
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1139.4491
Zero-point vibrational energy (Hartree): 0.194937
Internal energy at 0 K (Hartree): -367.198799
Internal energy at 298.15 K (Hartree): -367.190197
Enthalpy at 298.15 K (Hartree): -367.189253
Free energy at 298.15 K (Hartree): -367.2313
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -2094.131192417
Atomization energy at 298.15 K (kcal/mol): -2108.2865404391
Atomization enthalpy at 298.15 K (kcal/mol): -2120.734436472
Atomization free energy at 298.15 K (kcal/mol): -1945.162438344