Molecule SMILES: CCCC#CCOC=N
Rotational constants A, B, C (GHz): 4.06667, 0.50436, 0.47483
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2355.0512
Zero-point vibrational energy (Hartree): 0.16861
Internal energy at 0 K (Hartree): -403.120341
Internal energy at 298.15 K (Hartree): -403.10943
Enthalpy at 298.15 K (Hartree): -403.108486
Free energy at 298.15 K (Hartree): -403.159921
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1908.5648584461
Atomization energy at 298.15 K (kcal/mol): -1919.4935551901
Atomization enthalpy at 298.15 K (kcal/mol): -1930.755459213
Atomization free energy at 298.15 K (kcal/mol): -1777.1531786841