Molecule SMILES: CC1CCOC(=N)C1C
Rotational constants A, B, C (GHz): 2.25718, 1.51193, 1.10046
Dipole moment mu (Debye): 3.0628
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1204.8258
Zero-point vibrational energy (Hartree): 0.195438
Internal energy at 0 K (Hartree): -404.378609
Internal energy at 298.15 K (Hartree): -404.369402
Enthalpy at 298.15 K (Hartree): -404.368458
Free energy at 298.15 K (Hartree): -404.412307
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -2070.2877329441
Atomization energy at 298.15 K (kcal/mol): -2084.062810512
Atomization enthalpy at 298.15 K (kcal/mol): -2096.510706545
Atomization free energy at 298.15 K (kcal/mol): -1921.814083472