Molecule SMILES: CC1C(C2COC2)N1C
Rotational constants A, B, C (GHz): 2.93997, 1.05684, 0.89714
Dipole moment mu (Debye): 2.0072
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1383.2156
Zero-point vibrational energy (Hartree): 0.193092
Internal energy at 0 K (Hartree): -404.288579
Internal energy at 298.15 K (Hartree): -404.278677
Enthalpy at 298.15 K (Hartree): -404.277733
Free energy at 298.15 K (Hartree): -404.32446
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -2013.7930976741
Atomization energy at 298.15 K (kcal/mol): -2027.1320564871
Atomization enthalpy at 298.15 K (kcal/mol): -2039.57995252
Atomization free energy at 298.15 K (kcal/mol): -1866.689300349