Molecule SMILES: C1NC11CC=CC11CO1
Rotational constants A, B, C (GHz): 2.1976, 2.12392, 1.28747
Dipole moment mu (Debye): 2.465
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1002.4666
Zero-point vibrational energy (Hartree): 0.148797
Internal energy at 0 K (Hartree): -401.910344
Internal energy at 298.15 K (Hartree): -401.902868
Enthalpy at 298.15 K (Hartree): -401.901924
Free energy at 298.15 K (Hartree): -401.942304
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1777.132470887
Atomization energy at 298.15 K (kcal/mol): -1788.4395555581
Atomization enthalpy at 298.15 K (kcal/mol): -1798.515467571
Atomization free energy at 298.15 K (kcal/mol): -1654.310134317