Molecule SMILES: N#CC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.61132, 1.56248, 1.40008
Dipole moment mu (Debye): 5.3186
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 915.2461
Zero-point vibrational energy (Hartree): 0.101982
Internal energy at 0 K (Hartree): -436.672749
Internal energy at 298.15 K (Hartree): -436.666169
Enthalpy at 298.15 K (Hartree): -436.665224
Free energy at 298.15 K (Hartree): -436.703606
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1492.0488570971
Atomization energy at 298.15 K (kcal/mol): -1500.363351347
Atomization enthalpy at 298.15 K (kcal/mol): -1508.066651831
Atomization free energy at 298.15 K (kcal/mol): -1395.020277972