Molecule SMILES: CC1CN1CC(O)C#C
Rotational constants A, B, C (GHz): 3.42517, 0.86105, 0.74688
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1550.9908
Zero-point vibrational energy (Hartree): 0.167926
Internal energy at 0 K (Hartree): -403.073666
Internal energy at 298.15 K (Hartree): -403.063476
Enthalpy at 298.15 K (Hartree): -403.062532
Free energy at 298.15 K (Hartree): -403.109142
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -1879.275875871
Atomization energy at 298.15 K (kcal/mol): -1890.657006604
Atomization enthalpy at 298.15 K (kcal/mol): -1901.918910627
Atomization free energy at 298.15 K (kcal/mol): -1745.2888991731