Molecule SMILES: Cc1c(c[nH]c1O)NC
Rotational constants A, B, C (GHz): 3.09325, 1.19697, 0.8738
Dipole moment mu (Debye): 0.8625
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.1608
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1320.0815
Zero-point vibrational energy (Hartree): 0.158335
Internal energy at 0 K (Hartree): -419.233096
Internal energy at 298.15 K (Hartree): -419.222854
Enthalpy at 298.15 K (Hartree): -419.22191
Free energy at 298.15 K (Hartree): -419.268145
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -1830.715464397
Atomization energy at 298.15 K (kcal/mol): -1841.174784409
Atomization enthalpy at 298.15 K (kcal/mol): -1851.843692427
Atomization free energy at 298.15 K (kcal/mol): -1702.837915323