Molecule SMILES: CC1CC2(C)COC2=N1
Rotational constants A, B, C (GHz): 2.97635, 1.40642, 1.16765
Dipole moment mu (Debye): 3.6065
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1139.29
Zero-point vibrational energy (Hartree): 0.171455
Internal energy at 0 K (Hartree): -403.136082
Internal energy at 298.15 K (Hartree): -403.127751
Enthalpy at 298.15 K (Hartree): -403.126807
Free energy at 298.15 K (Hartree): -403.168522
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1918.4424776151
Atomization energy at 298.15 K (kcal/mol): -1930.9901475791
Atomization enthalpy at 298.15 K (kcal/mol): -1942.252051602
Atomization free energy at 298.15 K (kcal/mol): -1782.5503835931