Molecule SMILES: OC(C#CC=O)C1CN1
Rotational constants A, B, C (GHz): 3.95971, 0.69689, 0.6384
Dipole moment mu (Debye): 2.7347
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1694.7241
Zero-point vibrational energy (Hartree): 0.12234
Internal energy at 0 K (Hartree): -437.819704
Internal energy at 298.15 K (Hartree): -437.810167
Enthalpy at 298.15 K (Hartree): -437.809222
Free energy at 298.15 K (Hartree): -437.855639
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1583.9218222781
Atomization energy at 298.15 K (kcal/mol): -1592.157877903
Atomization enthalpy at 298.15 K (kcal/mol): -1601.047170397
Atomization free energy at 298.15 K (kcal/mol): -1476.7087720831