Molecule SMILES: CCc1c(c(c[nH]1)N)O
Rotational constants A, B, C (GHz): 3.00884, 1.18035, 0.9095
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1315.5426
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -419.238792
Internal energy at 298.15 K (Hartree): -419.229081
Enthalpy at 298.15 K (Hartree): -419.228136
Free energy at 298.15 K (Hartree): -419.273668
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1834.2897556611
Atomization energy at 298.15 K (kcal/mol): -1845.082282952
Atomization enthalpy at 298.15 K (kcal/mol): -1855.7505634611
Atomization free energy at 298.15 K (kcal/mol): -1706.30364753