Molecule SMILES: Cc1cocc1N
Rotational constants A, B, C (GHz): 3.78434, 3.15078, 1.7422
Dipole moment mu (Debye): 1.8042
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 698.3486
Zero-point vibrational energy (Hartree): 0.114432
Internal energy at 0 K (Hartree): -324.601619
Internal energy at 298.15 K (Hartree): -324.594822
Enthalpy at 298.15 K (Hartree): -324.593877
Free energy at 298.15 K (Hartree): -324.632012
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1391.4434766721
Atomization energy at 298.15 K (kcal/mol): -1399.6211739601
Atomization enthalpy at 298.15 K (kcal/mol): -1407.325729462
Atomization free energy at 298.15 K (kcal/mol): -1299.263032081