Molecule SMILES: CCc1cc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.19951, 1.08073, 0.85815
Dipole moment mu (Debye): 1.0301
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1385.113
Zero-point vibrational energy (Hartree): 0.159948
Internal energy at 0 K (Hartree): -419.238609
Internal energy at 298.15 K (Hartree): -419.229153
Enthalpy at 298.15 K (Hartree): -419.228209
Free energy at 298.15 K (Hartree): -419.272886
Heat capacity at 298.15 K (cal/mol K): 35.303
Atomization energy at 0 K (kcal/mol): -1834.1749215141
Atomization energy at 298.15 K (kcal/mol): -1845.1274636001
Atomization enthalpy at 298.15 K (kcal/mol): -1855.796371618
Atomization free energy at 298.15 K (kcal/mol): -1705.8129354921