Molecule SMILES: C#CC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.93955, 1.3693, 1.24011
Dipole moment mu (Debye): 0.2645
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1017.463
Zero-point vibrational energy (Hartree): 0.123086
Internal energy at 0 K (Hartree): -400.526566
Internal energy at 298.15 K (Hartree): -400.519352
Enthalpy at 298.15 K (Hartree): -400.518408
Free energy at 298.15 K (Hartree): -400.557937
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1536.6509417991
Atomization energy at 298.15 K (kcal/mol): -1546.3453283401
Atomization enthalpy at 298.15 K (kcal/mol): -1555.235248343
Atomization free energy at 298.15 K (kcal/mol): -1426.8299642