Molecule SMILES: CCC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.22346, 1.31169, 1.03545
Dipole moment mu (Debye): 2.2271
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1202.2389
Zero-point vibrational energy (Hartree): 0.172339
Internal energy at 0 K (Hartree): -403.154919
Internal energy at 298.15 K (Hartree): -403.1466
Enthalpy at 298.15 K (Hartree): -403.145656
Free energy at 298.15 K (Hartree): -403.188014
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1930.2628646481
Atomization energy at 298.15 K (kcal/mol): -1942.81806472
Atomization enthalpy at 298.15 K (kcal/mol): -1954.079968743
Atomization free energy at 298.15 K (kcal/mol): -1794.781789021