Molecule SMILES: N#CCCOCC1CO1
Rotational constants A, B, C (GHz): 8.89172, 0.50226, 0.49276
Dipole moment mu (Debye): 4.15
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 2129.3273
Zero-point vibrational energy (Hartree): 0.145857
Internal energy at 0 K (Hartree): -439.06179
Internal energy at 298.15 K (Hartree): -439.052143
Enthalpy at 298.15 K (Hartree): -439.051199
Free energy at 298.15 K (Hartree): -439.098139
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1735.490346138
Atomization energy at 298.15 K (kcal/mol): -1745.434481261
Atomization enthalpy at 298.15 K (kcal/mol): -1755.510393274
Atomization free energy at 298.15 K (kcal/mol): -1615.166122897