Molecule SMILES: CC1NC1(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.4795, 1.33899, 1.0682
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1195.6302
Zero-point vibrational energy (Hartree): 0.145112
Internal energy at 0 K (Hartree): -401.862098
Internal energy at 298.15 K (Hartree): -401.852878
Enthalpy at 298.15 K (Hartree): -401.851934
Free energy at 298.15 K (Hartree): -401.896129
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -1746.857671673
Atomization energy at 298.15 K (kcal/mol): -1757.070380648
Atomization enthalpy at 298.15 K (kcal/mol): -1767.146292661
Atomization free energy at 298.15 K (kcal/mol): -1625.334906242