Molecule SMILES: COC(=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.76946, 1.07877, 0.88468
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1255.4018
Zero-point vibrational energy (Hartree): 0.114189
Internal energy at 0 K (Hartree): -454.017042
Internal energy at 298.15 K (Hartree): -454.008991
Enthalpy at 298.15 K (Hartree): -454.008047
Free energy at 298.15 K (Hartree): -454.050381
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1559.1490219761
Atomization energy at 298.15 K (kcal/mol): -1567.428375722
Atomization enthalpy at 298.15 K (kcal/mol): -1575.72529972
Atomization free energy at 298.15 K (kcal/mol): -1456.684332384