Molecule SMILES: CC1CC2(CC#C)NC12
Rotational constants A, B, C (GHz): 4.22209, 0.92442, 0.88894
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1394.5867
Zero-point vibrational energy (Hartree): 0.169676
Internal energy at 0 K (Hartree): -365.938041
Internal energy at 298.15 K (Hartree): -365.928897
Enthalpy at 298.15 K (Hartree): -365.927953
Free energy at 298.15 K (Hartree): -365.972094
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1930.8458205091
Atomization energy at 298.15 K (kcal/mol): -1942.8839531651
Atomization enthalpy at 298.15 K (kcal/mol): -1954.145857188
Atomization free energy at 298.15 K (kcal/mol): -1796.2219221761