Molecule SMILES: CCOC1=NCCC1C
Rotational constants A, B, C (GHz): 2.93033, 1.05651, 0.81161
Dipole moment mu (Debye): 0.9573
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1491.2449
Zero-point vibrational energy (Hartree): 0.194435
Internal energy at 0 K (Hartree): -404.383253
Internal energy at 298.15 K (Hartree): -404.373514
Enthalpy at 298.15 K (Hartree): -404.37257
Free energy at 298.15 K (Hartree): -404.41846
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2073.20188474
Atomization energy at 298.15 K (kcal/mol): -2086.64312752
Atomization enthalpy at 298.15 K (kcal/mol): -2099.091023553
Atomization free energy at 298.15 K (kcal/mol): -1925.675146349