Molecule SMILES: CC1C=CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.95834, 1.41766, 1.12465
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1139.2064
Zero-point vibrational energy (Hartree): 0.172969
Internal energy at 0 K (Hartree): -403.138166
Internal energy at 298.15 K (Hartree): -403.129964
Enthalpy at 298.15 K (Hartree): -403.129019
Free energy at 298.15 K (Hartree): -403.170738
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1919.7502063711
Atomization energy at 298.15 K (kcal/mol): -1932.378824996
Atomization enthalpy at 298.15 K (kcal/mol): -1943.64010151
Atomization free energy at 298.15 K (kcal/mol): -1783.940943537