Molecule SMILES: C1CC1C#CCOC=O
Rotational constants A, B, C (GHz): 3.75518, 0.62839, 0.56498
Dipole moment mu (Debye): 4.5318
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1914.9854
Zero-point vibrational energy (Hartree): 0.134107
Internal energy at 0 K (Hartree): -421.801062
Internal energy at 298.15 K (Hartree): -421.791523
Enthalpy at 298.15 K (Hartree): -421.790579
Free energy at 298.15 K (Hartree): -421.838501
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1720.8279708441
Atomization energy at 298.15 K (kcal/mol): -1729.951951704
Atomization enthalpy at 298.15 K (kcal/mol): -1739.434867712
Atomization free energy at 298.15 K (kcal/mol): -1608.181320218