Molecule SMILES: CC#CC1(N)COC1=O
Rotational constants A, B, C (GHz): 2.73341, 0.99374, 0.95314
Dipole moment mu (Debye): 4.6145
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1342.2613
Zero-point vibrational energy (Hartree): 0.122776
Internal energy at 0 K (Hartree): -437.873521
Internal energy at 298.15 K (Hartree): -437.863878
Enthalpy at 298.15 K (Hartree): -437.862934
Free energy at 298.15 K (Hartree): -437.910316
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1617.692474131
Atomization energy at 298.15 K (kcal/mol): -1625.8620138021
Atomization enthalpy at 298.15 K (kcal/mol): -1634.751933805
Atomization free energy at 298.15 K (kcal/mol): -1511.0190816761