Molecule SMILES: OC(C#C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.47131, 1.36084, 0.91956
Dipole moment mu (Debye): 2.7494
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1211.9712
Zero-point vibrational energy (Hartree): 0.122462
Internal energy at 0 K (Hartree): -437.859179
Internal energy at 298.15 K (Hartree): -437.849945
Enthalpy at 298.15 K (Hartree): -437.849001
Free energy at 298.15 K (Hartree): -437.893767
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1608.6927400531
Atomization energy at 298.15 K (kcal/mol): -1617.1189309051
Atomization enthalpy at 298.15 K (kcal/mol): -1626.008850908
Atomization free energy at 298.15 K (kcal/mol): -1500.6344352351