Molecule SMILES: CCc1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 1.98571, 1.66716, 0.96978
Dipole moment mu (Debye): 1.0507
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1635
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1228.2523
Zero-point vibrational energy (Hartree): 0.159008
Internal energy at 0 K (Hartree): -419.23857
Internal energy at 298.15 K (Hartree): -419.228551
Enthalpy at 298.15 K (Hartree): -419.227607
Free energy at 298.15 K (Hartree): -419.273153
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -1834.150448663
Atomization energy at 298.15 K (kcal/mol): -1844.749703182
Atomization enthalpy at 298.15 K (kcal/mol): -1855.4186112
Atomization free energy at 298.15 K (kcal/mol): -1705.980480395