Molecule SMILES: CCCC1OC=NC1C
Rotational constants A, B, C (GHz): 3.07824, 0.97346, 0.8009
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1509.3242
Zero-point vibrational energy (Hartree): 0.194347
Internal energy at 0 K (Hartree): -404.377605
Internal energy at 298.15 K (Hartree): -404.3679
Enthalpy at 298.15 K (Hartree): -404.366956
Free energy at 298.15 K (Hartree): -404.413385
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2069.6577139081
Atomization energy at 298.15 K (kcal/mol): -2083.1202919941
Atomization enthalpy at 298.15 K (kcal/mol): -2095.568188027
Atomization free energy at 298.15 K (kcal/mol): -1922.490538174