Molecule SMILES: CC#CC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.15065, 0.95654, 0.86524
Dipole moment mu (Debye): 4.4937
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1368.4055
Zero-point vibrational energy (Hartree): 0.11035
Internal energy at 0 K (Hartree): -457.754155
Internal energy at 298.15 K (Hartree): -457.744912
Enthalpy at 298.15 K (Hartree): -457.743968
Free energy at 298.15 K (Hartree): -457.789848
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1555.0601733321
Atomization energy at 298.15 K (kcal/mol): -1562.592163859
Atomization enthalpy at 298.15 K (kcal/mol): -1570.889087857
Atomization free energy at 298.15 K (kcal/mol): -1454.432830092