Molecule SMILES: CC1(CCC=C1)N1CC1
Rotational constants A, B, C (GHz): 2.76251, 1.34962, 1.23199
Dipole moment mu (Debye): 1.0632
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1160.1086
Zero-point vibrational energy (Hartree): 0.1945
Internal energy at 0 K (Hartree): -367.194138
Internal energy at 298.15 K (Hartree): -367.185318
Enthalpy at 298.15 K (Hartree): -367.184374
Free energy at 298.15 K (Hartree): -367.227684
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -2091.2063729681
Atomization energy at 298.15 K (kcal/mol): -2105.2249240281
Atomization enthalpy at 298.15 K (kcal/mol): -2117.672820061
Atomization free energy at 298.15 K (kcal/mol): -1942.8933658001