Molecule SMILES: COc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 4.74575, 1.51737, 1.15984
Dipole moment mu (Debye): 1.7287
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 992.9811
Zero-point vibrational energy (Hartree): 0.120194
Internal energy at 0 K (Hartree): -396.010524
Internal energy at 298.15 K (Hartree): -396.002521
Enthalpy at 298.15 K (Hartree): -396.001577
Free energy at 298.15 K (Hartree): -396.042777
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1446.636030767
Atomization energy at 298.15 K (kcal/mol): -1454.944877436
Atomization enthalpy at 298.15 K (kcal/mol): -1463.242428943
Atomization free energy at 298.15 K (kcal/mol): -1345.879420673