Molecule SMILES: CC1NC(=O)C1CC#C
Rotational constants A, B, C (GHz): 2.5338, 1.22551, 0.88316
Dipole moment mu (Debye): 4.1004
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1307.6337
Zero-point vibrational energy (Hartree): 0.145814
Internal energy at 0 K (Hartree): -401.939639
Internal energy at 298.15 K (Hartree): -401.930173
Enthalpy at 298.15 K (Hartree): -401.929229
Free energy at 298.15 K (Hartree): -401.974453
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1795.515347042
Atomization energy at 298.15 K (kcal/mol): -1805.5736888031
Atomization enthalpy at 298.15 K (kcal/mol): -1815.649600816
Atomization free energy at 298.15 K (kcal/mol): -1674.483921158