Molecule SMILES: O=C1OC2C3CN(C3)C12
Rotational constants A, B, C (GHz): 3.78385, 1.60623, 1.45051
Dipole moment mu (Debye): 4.5335
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 905.764
Zero-point vibrational energy (Hartree): 0.127647
Internal energy at 0 K (Hartree): -437.860851
Internal energy at 298.15 K (Hartree): -437.854773
Enthalpy at 298.15 K (Hartree): -437.853829
Free energy at 298.15 K (Hartree): -437.891274
Heat capacity at 298.15 K (cal/mol K): 25.002
Atomization energy at 0 K (kcal/mol): -1609.7419351011
Atomization energy at 298.15 K (kcal/mol): -1620.148544357
Atomization enthalpy at 298.15 K (kcal/mol): -1629.03846436
Atomization free energy at 298.15 K (kcal/mol): -1499.070055298