Molecule SMILES: CCc1cc(co1)NC
Rotational constants A, B, C (GHz): 5.46504, 0.81645, 0.7506
Dipole moment mu (Debye): 1.4274
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1585.5909
Zero-point vibrational energy (Hartree): 0.171037
Internal energy at 0 K (Hartree): -403.176275
Internal energy at 298.15 K (Hartree): -403.166802
Enthalpy at 298.15 K (Hartree): -403.165858
Free energy at 298.15 K (Hartree): -403.211007
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1943.663946852
Atomization energy at 298.15 K (kcal/mol): -1955.4950015381
Atomization enthalpy at 298.15 K (kcal/mol): -1966.756905561
Atomization free energy at 298.15 K (kcal/mol): -1809.2101034581