Molecule SMILES: CN1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.4693, 2.10624, 1.21503
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 971.2755
Zero-point vibrational energy (Hartree): 0.116023
Internal energy at 0 K (Hartree): -362.610773
Internal energy at 298.15 K (Hartree): -362.602688
Enthalpy at 298.15 K (Hartree): -362.601744
Free energy at 298.15 K (Hartree): -362.643323
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1493.33964311
Atomization energy at 298.15 K (kcal/mol): -1501.598289059
Atomization enthalpy at 298.15 K (kcal/mol): -1509.895840566
Atomization free energy at 298.15 K (kcal/mol): -1393.385617027