Molecule SMILES: CC1(C)C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.7081, 1.41525, 1.25615
Dipole moment mu (Debye): 3.2379
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1114.5638
Zero-point vibrational energy (Hartree): 0.171651
Internal energy at 0 K (Hartree): -403.167092
Internal energy at 298.15 K (Hartree): -403.15856
Enthalpy at 298.15 K (Hartree): -403.157616
Free energy at 298.15 K (Hartree): -403.199752
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1937.9015317051
Atomization energy at 298.15 K (kcal/mol): -1950.3230723601
Atomization enthalpy at 298.15 K (kcal/mol): -1961.584976383
Atomization free energy at 298.15 K (kcal/mol): -1802.147489663