Molecule SMILES: O=CN1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.22052, 1.45188, 0.94388
Dipole moment mu (Debye): 2.0552
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1173.5745
Zero-point vibrational energy (Hartree): 0.098246
Internal energy at 0 K (Hartree): -436.66342
Internal energy at 298.15 K (Hartree): -436.654822
Enthalpy at 298.15 K (Hartree): -436.653878
Free energy at 298.15 K (Hartree): -436.697709
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1486.194825636
Atomization energy at 298.15 K (kcal/mol): -1493.2430067241
Atomization enthalpy at 298.15 K (kcal/mol): -1500.946934717
Atomization free energy at 298.15 K (kcal/mol): -1391.319857399