Molecule SMILES: CCC1(CO)OC1C#C
Rotational constants A, B, C (GHz): 2.70792, 1.15823, 0.94069
Dipole moment mu (Debye): 1.4374
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1290.9763
Zero-point vibrational energy (Hartree): 0.155967
Internal energy at 0 K (Hartree): -422.968011
Internal energy at 298.15 K (Hartree): -422.957941
Enthalpy at 298.15 K (Hartree): -422.956997
Free energy at 298.15 K (Hartree): -423.003224
Heat capacity at 298.15 K (cal/mol K): 36.691
Atomization energy at 0 K (kcal/mol): -1825.247350971
Atomization energy at 298.15 K (kcal/mol): -1835.8152300401
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4841380581
Atomization free energy at 298.15 K (kcal/mol): -1697.832903539