Molecule SMILES: CC1CCOC(=N)CC1
Rotational constants A, B, C (GHz): 2.69139, 1.31093, 1.01631
Dipole moment mu (Debye): 2.4679
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1254.733
Zero-point vibrational energy (Hartree): 0.195856
Internal energy at 0 K (Hartree): -404.369563
Internal energy at 298.15 K (Hartree): -404.360581
Enthalpy at 298.15 K (Hartree): -404.359637
Free energy at 298.15 K (Hartree): -404.403238
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -2064.6112865301
Atomization energy at 298.15 K (kcal/mol): -2078.5275536231
Atomization enthalpy at 298.15 K (kcal/mol): -2090.975449656
Atomization free energy at 298.15 K (kcal/mol): -1916.123204351