Molecule SMILES: CCC12CN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.58788, 1.58402, 1.26985
Dipole moment mu (Debye): 1.1439
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1075.6378
Zero-point vibrational energy (Hartree): 0.170982
Internal energy at 0 K (Hartree): -403.084114
Internal energy at 298.15 K (Hartree): -403.075705
Enthalpy at 298.15 K (Hartree): -403.074761
Free energy at 298.15 K (Hartree): -403.116894
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1885.832089903
Atomization energy at 298.15 K (kcal/mol): -1898.3308141651
Atomization enthalpy at 298.15 K (kcal/mol): -1909.592718188
Atomization free energy at 298.15 K (kcal/mol): -1750.153348941