Molecule SMILES: CC1=CC(CO)C2NC12
Rotational constants A, B, C (GHz): 2.72902, 1.24207, 0.95474
Dipole moment mu (Debye): 2.3356
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1279.6735
Zero-point vibrational energy (Hartree): 0.171608
Internal energy at 0 K (Hartree): -403.12769
Internal energy at 298.15 K (Hartree): -403.118866
Enthalpy at 298.15 K (Hartree): -403.117922
Free energy at 298.15 K (Hartree): -403.161176
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1913.176422087
Atomization energy at 298.15 K (kcal/mol): -1925.4147301141
Atomization enthalpy at 298.15 K (kcal/mol): -1936.676634137
Atomization free energy at 298.15 K (kcal/mol): -1777.9407024791