Molecule SMILES: CCC(O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.25624, 1.18676, 0.87182
Dipole moment mu (Debye): 1.4503
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1373.6082
Zero-point vibrational energy (Hartree): 0.168648
Internal energy at 0 K (Hartree): -403.082911
Internal energy at 298.15 K (Hartree): -403.072759
Enthalpy at 298.15 K (Hartree): -403.071814
Free energy at 298.15 K (Hartree): -403.118998
Heat capacity at 298.15 K (cal/mol K): 37.272
Atomization energy at 0 K (kcal/mol): -1885.0771965761
Atomization energy at 298.15 K (kcal/mol): -1896.482172651
Atomization enthalpy at 298.15 K (kcal/mol): -1907.743449165
Atomization free energy at 298.15 K (kcal/mol): -1751.473627877