Molecule SMILES: CC1OCC11COC1=O
Rotational constants A, B, C (GHz): 2.67728, 1.35135, 1.20382
Dipole moment mu (Debye): 3.3941
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1094.8404
Zero-point vibrational energy (Hartree): 0.135471
Internal energy at 0 K (Hartree): -458.96716
Internal energy at 298.15 K (Hartree): -458.958917
Enthalpy at 298.15 K (Hartree): -458.957973
Free energy at 298.15 K (Hartree): -459.000487
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1688.3801079631
Atomization energy at 298.15 K (kcal/mol): -1698.3167129781
Atomization enthalpy at 298.15 K (kcal/mol): -1707.799628986
Atomization free energy at 298.15 K (kcal/mol): -1572.8971166571