Molecule SMILES: CC(O)CC1NC1C#C
Rotational constants A, B, C (GHz): 2.87175, 0.9342, 0.85407
Dipole moment mu (Debye): 3.2011
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1452.3245
Zero-point vibrational energy (Hartree): 0.16924
Internal energy at 0 K (Hartree): -403.08993
Internal energy at 298.15 K (Hartree): -403.080212
Enthalpy at 298.15 K (Hartree): -403.079268
Free energy at 298.15 K (Hartree): -403.124862
Heat capacity at 298.15 K (cal/mol K): 36.523
Atomization energy at 0 K (kcal/mol): -1889.481682247
Atomization energy at 298.15 K (kcal/mol): -1901.158997228
Atomization enthalpy at 298.15 K (kcal/mol): -1912.420901251
Atomization free energy at 298.15 K (kcal/mol): -1755.153340653