Molecule SMILES: CC1C(C)C11COC1=N
Rotational constants A, B, C (GHz): 2.52447, 1.18723, 1.18393
Dipole moment mu (Debye): 2.8568
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1218.0481
Zero-point vibrational energy (Hartree): 0.170265
Internal energy at 0 K (Hartree): -403.141309
Internal energy at 298.15 K (Hartree): -403.132035
Enthalpy at 298.15 K (Hartree): -403.131091
Free energy at 298.15 K (Hartree): -403.175241
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1921.722467158
Atomization energy at 298.15 K (kcal/mol): -1933.6783961351
Atomization enthalpy at 298.15 K (kcal/mol): -1944.940300158
Atomization free energy at 298.15 K (kcal/mol): -1786.7666165641