Molecule SMILES: CCOC=NCCC#C
Rotational constants A, B, C (GHz): 9.9254, 0.44445, 0.44172
Dipole moment mu (Debye): 3.1943
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 2476.2083
Zero-point vibrational energy (Hartree): 0.167445
Internal energy at 0 K (Hartree): -403.114542
Internal energy at 298.15 K (Hartree): -403.103685
Enthalpy at 298.15 K (Hartree): -403.10274
Free energy at 298.15 K (Hartree): -403.152289
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -1904.925933755
Atomization energy at 298.15 K (kcal/mol): -1915.888515985
Atomization enthalpy at 298.15 K (kcal/mol): -1927.149792499
Atomization free energy at 298.15 K (kcal/mol): -1772.364029996