Molecule SMILES: CC#CC1NC1(C)CO
Rotational constants A, B, C (GHz): 3.59376, 0.78041, 0.7165
Dipole moment mu (Debye): 1.4949
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1660.6392
Zero-point vibrational energy (Hartree): 0.168041
Internal energy at 0 K (Hartree): -403.099229
Internal energy at 298.15 K (Hartree): -403.088166
Enthalpy at 298.15 K (Hartree): -403.087222
Free energy at 298.15 K (Hartree): -403.137333
Heat capacity at 298.15 K (cal/mol K): 38.057
Atomization energy at 0 K (kcal/mol): -1895.316888438
Atomization energy at 298.15 K (kcal/mol): -1906.1502038141
Atomization enthalpy at 298.15 K (kcal/mol): -1917.412107837
Atomization free energy at 298.15 K (kcal/mol): -1762.9790053921