Molecule SMILES: O=COCC#CC1CN1
Rotational constants A, B, C (GHz): 4.12656, 0.60612, 0.55704
Dipole moment mu (Debye): 2.6695
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1912.2334
Zero-point vibrational energy (Hartree): 0.123036
Internal energy at 0 K (Hartree): -437.838862
Internal energy at 298.15 K (Hartree): -437.82953
Enthalpy at 298.15 K (Hartree): -437.828586
Free energy at 298.15 K (Hartree): -437.875656
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1595.9436397001
Atomization energy at 298.15 K (kcal/mol): -1604.30833467
Atomization enthalpy at 298.15 K (kcal/mol): -1613.198254673
Atomization free energy at 298.15 K (kcal/mol): -1489.269619736