Molecule SMILES: CN1CC1(C)C#CCO
Rotational constants A, B, C (GHz): 3.47237, 0.68836, 0.6744
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1787.2135
Zero-point vibrational energy (Hartree): 0.168028
Internal energy at 0 K (Hartree): -403.080265
Internal energy at 298.15 K (Hartree): -403.069623
Enthalpy at 298.15 K (Hartree): -403.068679
Free energy at 298.15 K (Hartree): -403.117117
Heat capacity at 298.15 K (cal/mol K): 37.646
Atomization energy at 0 K (kcal/mol): -1883.416807762
Atomization energy at 298.15 K (kcal/mol): -1894.514304427
Atomization enthalpy at 298.15 K (kcal/mol): -1905.77620845
Atomization free energy at 298.15 K (kcal/mol): -1750.293283448