Molecule SMILES: CCC1C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.273, 1.54006, 1.21085
Dipole moment mu (Debye): 3.1381
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1135.1399
Zero-point vibrational energy (Hartree): 0.17267
Internal energy at 0 K (Hartree): -403.163354
Internal energy at 298.15 K (Hartree): -403.15497
Enthalpy at 298.15 K (Hartree): -403.154026
Free energy at 298.15 K (Hartree): -403.19661
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1935.5559030631
Atomization energy at 298.15 K (kcal/mol): -1948.0703150501
Atomization enthalpy at 298.15 K (kcal/mol): -1959.332219073
Atomization free energy at 298.15 K (kcal/mol): -1800.1758563851