Molecule SMILES: C#CC1CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.808, 0.99736, 0.85062
Dipole moment mu (Debye): 3.6223
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1294.7912
Zero-point vibrational energy (Hartree): 0.137759
Internal energy at 0 K (Hartree): -418.024944
Internal energy at 298.15 K (Hartree): -418.016432
Enthalpy at 298.15 K (Hartree): -418.015488
Free energy at 298.15 K (Hartree): -418.05822
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1700.440830943
Atomization energy at 298.15 K (kcal/mol): -1710.208636037
Atomization enthalpy at 298.15 K (kcal/mol): -1719.691552045
Atomization free energy at 298.15 K (kcal/mol): -1584.8216701841