Molecule SMILES: CCC1=CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.37757, 1.11717, 0.95548
Dipole moment mu (Debye): 2.7999
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1299.4939
Zero-point vibrational energy (Hartree): 0.17201
Internal energy at 0 K (Hartree): -403.131552
Internal energy at 298.15 K (Hartree): -403.122927
Enthalpy at 298.15 K (Hartree): -403.121983
Free energy at 298.15 K (Hartree): -403.165066
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1915.5998618451
Atomization energy at 298.15 K (kcal/mol): -1927.9630441631
Atomization enthalpy at 298.15 K (kcal/mol): -1939.224948186
Atomization free energy at 298.15 K (kcal/mol): -1780.3817124891