Molecule SMILES: C#CC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.8384, 1.18464, 0.99986
Dipole moment mu (Debye): 2.8818
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1188.9578
Zero-point vibrational energy (Hartree): 0.148648
Internal energy at 0 K (Hartree): -401.885022
Internal energy at 298.15 K (Hartree): -401.877144
Enthalpy at 298.15 K (Hartree): -401.8762
Free energy at 298.15 K (Hartree): -401.917377
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1761.242687989
Atomization energy at 298.15 K (kcal/mol): -1772.297514042
Atomization enthalpy at 298.15 K (kcal/mol): -1782.373426055
Atomization free energy at 298.15 K (kcal/mol): -1638.6682174741