Molecule SMILES: OC12CN3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.61944, 1.94247, 1.3699
Dipole moment mu (Debye): 2.5127
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 955.239
Zero-point vibrational energy (Hartree): 0.148564
Internal energy at 0 K (Hartree): -439.031734
Internal energy at 298.15 K (Hartree): -439.024228
Enthalpy at 298.15 K (Hartree): -439.023284
Free energy at 298.15 K (Hartree): -439.063007
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1716.629935634
Atomization energy at 298.15 K (kcal/mol): -1727.917567526
Atomization enthalpy at 298.15 K (kcal/mol): -1737.993479539
Atomization free energy at 298.15 K (kcal/mol): -1593.120476709