Molecule SMILES: CC1CC2C1C2N1CC1
Rotational constants A, B, C (GHz): 3.78065, 1.02668, 0.97213
Dipole moment mu (Debye): 1.0476
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1349.0135
Zero-point vibrational energy (Hartree): 0.194608
Internal energy at 0 K (Hartree): -367.150806
Internal energy at 298.15 K (Hartree): -367.142187
Enthalpy at 298.15 K (Hartree): -367.141243
Free energy at 298.15 K (Hartree): -367.184252
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -2064.01515298
Atomization energy at 298.15 K (kcal/mol): -2078.1598333491
Atomization enthalpy at 298.15 K (kcal/mol): -2090.607729382
Atomization free energy at 298.15 K (kcal/mol): -1915.6393949121