Molecule SMILES: CN1CC1(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.35421, 1.26327, 1.04944
Dipole moment mu (Debye): 1.9736
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1251.8882
Zero-point vibrational energy (Hartree): 0.167073
Internal energy at 0 K (Hartree): -403.07641
Internal energy at 298.15 K (Hartree): -403.065909
Enthalpy at 298.15 K (Hartree): -403.064965
Free energy at 298.15 K (Hartree): -403.111585
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -1880.997760567
Atomization energy at 298.15 K (kcal/mol): -1892.183736001
Atomization enthalpy at 298.15 K (kcal/mol): -1903.445640024
Atomization free energy at 298.15 K (kcal/mol): -1746.82190366