Molecule SMILES: N=C1NC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.65453, 1.44549, 1.05333
Dipole moment mu (Debye): 3.1614
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1113.2078
Zero-point vibrational energy (Hartree): 0.110965
Internal energy at 0 K (Hartree): -416.729541
Internal energy at 298.15 K (Hartree): -416.721225
Enthalpy at 298.15 K (Hartree): -416.720281
Free energy at 298.15 K (Hartree): -416.762508
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1515.41540973
Atomization energy at 298.15 K (kcal/mol): -1523.5291011
Atomization enthalpy at 298.15 K (kcal/mol): -1531.826025098
Atomization free energy at 298.15 K (kcal/mol): -1412.973310462