Molecule SMILES: CCc1ccoc1NC
Rotational constants A, B, C (GHz): 2.23534, 1.36426, 0.91168
Dipole moment mu (Debye): 1.4034
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1337.8211
Zero-point vibrational energy (Hartree): 0.170931
Internal energy at 0 K (Hartree): -403.175412
Internal energy at 298.15 K (Hartree): -403.165819
Enthalpy at 298.15 K (Hartree): -403.164875
Free energy at 298.15 K (Hartree): -403.210905
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1943.122406585
Atomization energy at 298.15 K (kcal/mol): -1954.8781601911
Atomization enthalpy at 298.15 K (kcal/mol): -1966.140064214
Atomization free energy at 298.15 K (kcal/mol): -1809.1460975401