Molecule SMILES: CC1(CC#C)NC1CO
Rotational constants A, B, C (GHz): 4.2616, 0.79648, 0.75842
Dipole moment mu (Debye): 1.9301
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1540.9491
Zero-point vibrational energy (Hartree): 0.16861
Internal energy at 0 K (Hartree): -403.086785
Internal energy at 298.15 K (Hartree): -403.076598
Enthalpy at 298.15 K (Hartree): -403.075654
Free energy at 298.15 K (Hartree): -403.122347
Heat capacity at 298.15 K (cal/mol K): 37.413
Atomization energy at 0 K (kcal/mol): -1887.5081664421
Atomization energy at 298.15 K (kcal/mol): -1898.8911797021
Atomization enthalpy at 298.15 K (kcal/mol): -1910.153083725
Atomization free energy at 298.15 K (kcal/mol): -1753.5751555181