Molecule SMILES: CC1NC1CC#CCO
Rotational constants A, B, C (GHz): 5.89681, 0.5207, 0.50517
Dipole moment mu (Debye): 2.002
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 2194.7288
Zero-point vibrational energy (Hartree): 0.1693
Internal energy at 0 K (Hartree): -403.087822
Internal energy at 298.15 K (Hartree): -403.077265
Enthalpy at 298.15 K (Hartree): -403.07632
Free energy at 298.15 K (Hartree): -403.12583
Heat capacity at 298.15 K (cal/mol K): 36.67
Atomization energy at 0 K (kcal/mol): -1888.1588932751
Atomization energy at 298.15 K (kcal/mol): -1899.3097282051
Atomization enthalpy at 298.15 K (kcal/mol): -1910.571004719
Atomization free energy at 298.15 K (kcal/mol): -1755.760769365