Molecule SMILES: COC(=N)C#CCCO
Rotational constants A, B, C (GHz): 6.83531, 0.49556, 0.46609
Dipole moment mu (Debye): 1.8449
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 2287.2829
Zero-point vibrational energy (Hartree): 0.145504
Internal energy at 0 K (Hartree): -439.054711
Internal energy at 298.15 K (Hartree): -439.04409
Enthalpy at 298.15 K (Hartree): -439.043146
Free energy at 298.15 K (Hartree): -439.092367
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1731.048209927
Atomization energy at 298.15 K (kcal/mol): -1740.3811512841
Atomization enthalpy at 298.15 K (kcal/mol): -1750.457063297
Atomization free energy at 298.15 K (kcal/mol): -1611.544140949