Molecule SMILES: C1C2CC11NC1COC2
Rotational constants A, B, C (GHz): 2.35622, 2.15342, 1.44431
Dipole moment mu (Debye): 2.1772
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 956.76
Zero-point vibrational energy (Hartree): 0.17432
Internal energy at 0 K (Hartree): -403.083439
Internal energy at 298.15 K (Hartree): -403.07644
Enthalpy at 298.15 K (Hartree): -403.075496
Free energy at 298.15 K (Hartree): -403.114353
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1885.408521328
Atomization energy at 298.15 K (kcal/mol): -1898.7920332801
Atomization enthalpy at 298.15 K (kcal/mol): -1910.053937303
Atomization free energy at 298.15 K (kcal/mol): -1748.558848572