Molecule SMILES: CC12OCC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.72172, 1.5033, 1.21148
Dipole moment mu (Debye): 2.545
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1065.6619
Zero-point vibrational energy (Hartree): 0.132639
Internal energy at 0 K (Hartree): -421.742851
Internal energy at 298.15 K (Hartree): -421.73392
Enthalpy at 298.15 K (Hartree): -421.732976
Free energy at 298.15 K (Hartree): -421.775802
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1684.300044445
Atomization energy at 298.15 K (kcal/mol): -1693.805550777
Atomization enthalpy at 298.15 K (kcal/mol): -1703.288466785
Atomization free energy at 298.15 K (kcal/mol): -1568.8371334271