Molecule SMILES: C1C2CCOC3CN1C23
Rotational constants A, B, C (GHz): 2.7577, 1.98842, 1.43954
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 954.1732
Zero-point vibrational energy (Hartree): 0.174775
Internal energy at 0 K (Hartree): -403.102375
Internal energy at 298.15 K (Hartree): -403.095565
Enthalpy at 298.15 K (Hartree): -403.094621
Free energy at 298.15 K (Hartree): -403.133478
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1897.2910317521
Atomization energy at 298.15 K (kcal/mol): -1910.7931429051
Atomization enthalpy at 298.15 K (kcal/mol): -1922.055046928
Atomization free energy at 298.15 K (kcal/mol): -1760.5599581971