Molecule SMILES: CC(=NC)OCCC#C
Rotational constants A, B, C (GHz): 4.0922, 0.65861, 0.57537
Dipole moment mu (Debye): 1.4983
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1921.3235
Zero-point vibrational energy (Hartree): 0.166865
Internal energy at 0 K (Hartree): -403.123698
Internal energy at 298.15 K (Hartree): -403.112536
Enthalpy at 298.15 K (Hartree): -403.111592
Free energy at 298.15 K (Hartree): -403.161666
Heat capacity at 298.15 K (cal/mol K): 38.087
Atomization energy at 0 K (kcal/mol): -1910.671406159
Atomization energy at 298.15 K (kcal/mol): -1921.442598144
Atomization enthalpy at 298.15 K (kcal/mol): -1932.704502167
Atomization free energy at 298.15 K (kcal/mol): -1778.248181889