Molecule SMILES: CC1C2(C)OC(=N)C12C
Rotational constants A, B, C (GHz): 1.87179, 1.55088, 1.48611
Dipole moment mu (Debye): 2.8926
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1117.4873
Zero-point vibrational energy (Hartree): 0.168862
Internal energy at 0 K (Hartree): -403.142722
Internal energy at 298.15 K (Hartree): -403.133097
Enthalpy at 298.15 K (Hartree): -403.132152
Free energy at 298.15 K (Hartree): -403.176594
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -1922.6091373751
Atomization energy at 298.15 K (kcal/mol): -1934.3448106931
Atomization enthalpy at 298.15 K (kcal/mol): -1945.606087207
Atomization free energy at 298.15 K (kcal/mol): -1787.6156362411