Molecule SMILES: CC1COC(=N1)C1CC1
Rotational constants A, B, C (GHz): 3.56509, 1.07175, 0.92132
Dipole moment mu (Debye): 0.8146
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1344.3779
Zero-point vibrational energy (Hartree): 0.171923
Internal energy at 0 K (Hartree): -403.164888
Internal energy at 298.15 K (Hartree): -403.156137
Enthalpy at 298.15 K (Hartree): -403.155192
Free energy at 298.15 K (Hartree): -403.199463
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1936.5185018691
Atomization energy at 298.15 K (kcal/mol): -1948.802618053
Atomization enthalpy at 298.15 K (kcal/mol): -1960.063894567
Atomization free energy at 298.15 K (kcal/mol): -1801.966139562