Molecule SMILES: CC#CC1C(C)OC1C
Rotational constants A, B, C (GHz): 2.31939, 1.11719, 0.86911
Dipole moment mu (Debye): 1.7752
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1441.7101
Zero-point vibrational energy (Hartree): 0.179649
Internal energy at 0 K (Hartree): -387.063679
Internal energy at 298.15 K (Hartree): -387.05299
Enthalpy at 298.15 K (Hartree): -387.052046
Free energy at 298.15 K (Hartree): -387.102552
Heat capacity at 298.15 K (cal/mol K): 37.233
Atomization energy at 0 K (kcal/mol): -2021.613114832
Atomization energy at 298.15 K (kcal/mol): -2033.5702988271
Atomization enthalpy at 298.15 K (kcal/mol): -2045.425198855
Atomization free energy at 298.15 K (kcal/mol): -1883.3804122401