Molecule SMILES: C1C2CC3=C(OC=C3)N12
Rotational constants A, B, C (GHz): 3.88544, 1.65088, 1.26582
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 960.5867
Zero-point vibrational energy (Hartree): 0.127677
Internal energy at 0 K (Hartree): -400.741331
Internal energy at 298.15 K (Hartree): -400.735041
Enthalpy at 298.15 K (Hartree): -400.734097
Free energy at 298.15 K (Hartree): -400.771824
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1671.4179121841
Atomization energy at 298.15 K (kcal/mol): -1681.6921170411
Atomization enthalpy at 298.15 K (kcal/mol): -1690.582037044
Atomization free energy at 298.15 K (kcal/mol): -1561.045981683