Molecule SMILES: N#CC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 2.78473, 1.37393, 1.16155
Dipole moment mu (Debye): 4.188
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1109.0193
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -401.949582
Internal energy at 298.15 K (Hartree): -401.941418
Enthalpy at 298.15 K (Hartree): -401.940474
Free energy at 298.15 K (Hartree): -401.982987
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1801.7546690291
Atomization energy at 298.15 K (kcal/mol): -1812.6300275081
Atomization enthalpy at 298.15 K (kcal/mol): -1822.705939521
Atomization free energy at 298.15 K (kcal/mol): -1679.839082964