Molecule SMILES: CC1=CC(O)C2NC2C1
Rotational constants A, B, C (GHz): 2.45557, 1.53745, 1.07012
Dipole moment mu (Debye): 2.5556
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1172.9748
Zero-point vibrational energy (Hartree): 0.172676
Internal energy at 0 K (Hartree): -403.143609
Internal energy at 298.15 K (Hartree): -403.135272
Enthalpy at 298.15 K (Hartree): -403.134328
Free energy at 298.15 K (Hartree): -403.176306
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1923.1657378581
Atomization energy at 298.15 K (kcal/mol): -1935.709642768
Atomization enthalpy at 298.15 K (kcal/mol): -1946.971546791
Atomization free energy at 298.15 K (kcal/mol): -1787.434913649