Molecule SMILES: COCc1ncc(o1)N
Rotational constants A, B, C (GHz): 3.8256, 0.97839, 0.90228
Dipole moment mu (Debye): 2.5937
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1333.9117
Zero-point vibrational energy (Hartree): 0.136131
Internal energy at 0 K (Hartree): -455.159698
Internal energy at 298.15 K (Hartree): -455.150708
Enthalpy at 298.15 K (Hartree): -455.149764
Free energy at 298.15 K (Hartree): -455.194425
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1648.3243259661
Atomization energy at 298.15 K (kcal/mol): -1657.7915542491
Atomization enthalpy at 298.15 K (kcal/mol): -1667.2744702571
Atomization free energy at 298.15 K (kcal/mol): -1533.3596570941