Molecule SMILES: C#CC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.45834, 1.27178, 0.9274
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1269.0805
Zero-point vibrational energy (Hartree): 0.146339
Internal energy at 0 K (Hartree): -401.854743
Internal energy at 298.15 K (Hartree): -401.845778
Enthalpy at 298.15 K (Hartree): -401.844834
Free energy at 298.15 K (Hartree): -401.889047
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1742.242342978
Atomization energy at 298.15 K (kcal/mol): -1752.6150667481
Atomization enthalpy at 298.15 K (kcal/mol): -1762.690978761
Atomization free energy at 298.15 K (kcal/mol): -1620.8908875041