Molecule SMILES: C1C2NC2C11CCOC1
Rotational constants A, B, C (GHz): 3.52975, 1.30105, 1.21912
Dipole moment mu (Debye): 1.4737
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1099.2869
Zero-point vibrational energy (Hartree): 0.173193
Internal energy at 0 K (Hartree): -403.102718
Internal energy at 298.15 K (Hartree): -403.095012
Enthalpy at 298.15 K (Hartree): -403.094068
Free energy at 298.15 K (Hartree): -403.135314
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1897.506267339
Atomization energy at 298.15 K (kcal/mol): -1910.4461304281
Atomization enthalpy at 298.15 K (kcal/mol): -1921.708034451
Atomization free energy at 298.15 K (kcal/mol): -1761.712064721