Molecule SMILES: C1CC2C3NC3COC12
Rotational constants A, B, C (GHz): 2.87129, 1.75507, 1.31717
Dipole moment mu (Debye): 2.5061
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1013.8215
Zero-point vibrational energy (Hartree): 0.174397
Internal energy at 0 K (Hartree): -403.114652
Internal energy at 298.15 K (Hartree): -403.107529
Enthalpy at 298.15 K (Hartree): -403.106585
Free energy at 298.15 K (Hartree): -403.146061
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1904.994959745
Atomization energy at 298.15 K (kcal/mol): -1918.3006605811
Atomization enthalpy at 298.15 K (kcal/mol): -1929.562564604
Atomization free energy at 298.15 K (kcal/mol): -1768.455903944