Molecule SMILES: COc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.3168, 1.99498, 1.25828
Dipole moment mu (Debye): 1.6068
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 926.2784
Zero-point vibrational energy (Hartree): 0.120121
Internal energy at 0 K (Hartree): -395.982884
Internal energy at 298.15 K (Hartree): -395.974702
Enthalpy at 298.15 K (Hartree): -395.973758
Free energy at 298.15 K (Hartree): -396.015532
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1429.291682007
Atomization energy at 298.15 K (kcal/mol): -1437.488204565
Atomization enthalpy at 298.15 K (kcal/mol): -1445.785756072
Atomization free energy at 298.15 K (kcal/mol): -1328.7829379681