Molecule SMILES: CC(C#C)C1NC1CO
Rotational constants A, B, C (GHz): 2.57993, 0.98066, 0.79945
Dipole moment mu (Debye): 2.048
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1477.539
Zero-point vibrational energy (Hartree): 0.169149
Internal energy at 0 K (Hartree): -403.083432
Internal energy at 298.15 K (Hartree): -403.073284
Enthalpy at 298.15 K (Hartree): -403.07234
Free energy at 298.15 K (Hartree): -403.119331
Heat capacity at 298.15 K (cal/mol K): 37.035
Atomization energy at 0 K (kcal/mol): -1885.4041287651
Atomization energy at 298.15 K (kcal/mol): -1896.8116148761
Atomization enthalpy at 298.15 K (kcal/mol): -1908.073518899
Atomization free energy at 298.15 K (kcal/mol): -1751.6825883741