Molecule SMILES: CC1=NCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.27804, 1.05658, 0.84962
Dipole moment mu (Debye): 0.798
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1359.2492
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -401.943836
Internal energy at 298.15 K (Hartree): -401.934714
Enthalpy at 298.15 K (Hartree): -401.93377
Free energy at 298.15 K (Hartree): -401.978536
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1798.149002315
Atomization energy at 298.15 K (kcal/mol): -1808.423207172
Atomization enthalpy at 298.15 K (kcal/mol): -1818.499119185
Atomization free energy at 298.15 K (kcal/mol): -1677.0460404051