Molecule SMILES: C(C#CCO)NC(=O)N
Rotational constants A, B, C (GHz): 3.23649, 0.61609, 0.57719
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1923.5562
Zero-point vibrational energy (Hartree): 0.135022
Internal energy at 0 K (Hartree): -455.142773
Internal energy at 298.15 K (Hartree): -455.132377
Enthalpy at 298.15 K (Hartree): -455.131433
Free energy at 298.15 K (Hartree): -455.18103
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1637.703736141
Atomization energy at 298.15 K (kcal/mol): -1646.2886867701
Atomization enthalpy at 298.15 K (kcal/mol): -1655.771602778
Atomization free energy at 298.15 K (kcal/mol): -1524.954174039