Molecule SMILES: CC(C)C1C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.81379, 1.20566, 1.06671
Dipole moment mu (Debye): 2.6097
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1238.4851
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -403.126453
Internal energy at 298.15 K (Hartree): -403.117515
Enthalpy at 298.15 K (Hartree): -403.116571
Free energy at 298.15 K (Hartree): -403.16046
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1912.4001934541
Atomization energy at 298.15 K (kcal/mol): -1924.5669654551
Atomization enthalpy at 298.15 K (kcal/mol): -1935.828869478
Atomization free energy at 298.15 K (kcal/mol): -1777.4914060351