Molecule SMILES: CC1CC2COC(=N)C12
Rotational constants A, B, C (GHz): 2.26143, 1.86703, 1.21914
Dipole moment mu (Debye): 2.9797
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1074.9041
Zero-point vibrational energy (Hartree): 0.172878
Internal energy at 0 K (Hartree): -403.165851
Internal energy at 298.15 K (Hartree): -403.157746
Enthalpy at 298.15 K (Hartree): -403.156802
Free energy at 298.15 K (Hartree): -403.198729
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1937.122793036
Atomization energy at 298.15 K (kcal/mol): -1949.812280034
Atomization enthalpy at 298.15 K (kcal/mol): -1961.074184057
Atomization free energy at 298.15 K (kcal/mol): -1801.5055479561