Molecule SMILES: CCCC1OC(=N)C1C
Rotational constants A, B, C (GHz): 3.03435, 0.88887, 0.76524
Dipole moment mu (Debye): 2.7694
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1592.9605
Zero-point vibrational energy (Hartree): 0.193244
Internal energy at 0 K (Hartree): -404.365658
Internal energy at 298.15 K (Hartree): -404.355568
Enthalpy at 298.15 K (Hartree): -404.354624
Free energy at 298.15 K (Hartree): -404.401329
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -2062.1608638851
Atomization energy at 298.15 K (kcal/mol): -2075.381851006
Atomization enthalpy at 298.15 K (kcal/mol): -2087.829747039
Atomization free energy at 298.15 K (kcal/mol): -1914.92528967