Molecule SMILES: CC1(C)C2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.45273, 1.53934, 1.24625
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1114.6047
Zero-point vibrational energy (Hartree): 0.168957
Internal energy at 0 K (Hartree): -403.134157
Internal energy at 298.15 K (Hartree): -403.124744
Enthalpy at 298.15 K (Hartree): -403.1238
Free energy at 298.15 K (Hartree): -403.16768
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -1917.2345227901
Atomization energy at 298.15 K (kcal/mol): -1929.1032280161
Atomization enthalpy at 298.15 K (kcal/mol): -1940.365132039
Atomization free energy at 298.15 K (kcal/mol): -1782.0220210151