Molecule SMILES: O=C1OCC1CCC#C
Rotational constants A, B, C (GHz): 3.94418, 0.81026, 0.71387
Dipole moment mu (Debye): 3.7401
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1533.3812
Zero-point vibrational energy (Hartree): 0.134738
Internal energy at 0 K (Hartree): -421.819332
Internal energy at 298.15 K (Hartree): -421.810398
Enthalpy at 298.15 K (Hartree): -421.809453
Free energy at 298.15 K (Hartree): -421.853977
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1732.292560274
Atomization energy at 298.15 K (kcal/mol): -1741.7961840791
Atomization enthalpy at 298.15 K (kcal/mol): -1751.278472578
Atomization free energy at 298.15 K (kcal/mol): -1617.892649502