Molecule SMILES: CC1CCOC1=O
Rotational constants A, B, C (GHz): 3.66057, 3.0529, 1.77911
Dipole moment mu (Debye): 4.1989
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 707.4326
Zero-point vibrational energy (Hartree): 0.126345
Internal energy at 0 K (Hartree): -345.710017
Internal energy at 298.15 K (Hartree): -345.703435
Enthalpy at 298.15 K (Hartree): -345.702491
Free energy at 298.15 K (Hartree): -345.740519
Heat capacity at 298.15 K (cal/mol K): 24.047
Atomization energy at 0 K (kcal/mol): -1471.392515835
Atomization energy at 298.15 K (kcal/mol): -1480.5936803021
Atomization enthalpy at 298.15 K (kcal/mol): -1488.891859318
Atomization free energy at 298.15 K (kcal/mol): -1372.647072086