Molecule SMILES: N=C1OCCC11CCO1
Rotational constants A, B, C (GHz): 2.72476, 1.64294, 1.26324
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1033.8529
Zero-point vibrational energy (Hartree): 0.149321
Internal energy at 0 K (Hartree): -439.087413
Internal energy at 298.15 K (Hartree): -439.079608
Enthalpy at 298.15 K (Hartree): -439.078664
Free energy at 298.15 K (Hartree): -439.120141
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1751.5690092451
Atomization energy at 298.15 K (kcal/mol): -1762.6690159461
Atomization enthalpy at 298.15 K (kcal/mol): -1772.744927959
Atomization free energy at 298.15 K (kcal/mol): -1628.972575915