Molecule SMILES: C#CCOC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.21158, 1.03174, 0.92877
Dipole moment mu (Debye): 2.2759
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1286.8221
Zero-point vibrational energy (Hartree): 0.132051
Internal energy at 0 K (Hartree): -421.7698
Internal energy at 298.15 K (Hartree): -421.760442
Enthalpy at 298.15 K (Hartree): -421.759498
Free energy at 298.15 K (Hartree): -421.804823
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1701.210784486
Atomization energy at 298.15 K (kcal/mol): -1710.448344475
Atomization enthalpy at 298.15 K (kcal/mol): -1719.931260483
Atomization free energy at 298.15 K (kcal/mol): -1587.048072116