Molecule SMILES: Cc1c(occ1NC)C
Rotational constants A, B, C (GHz): 3.08149, 1.19308, 0.87563
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1358.1502
Zero-point vibrational energy (Hartree): 0.169973
Internal energy at 0 K (Hartree): -403.182007
Internal energy at 298.15 K (Hartree): -403.172072
Enthalpy at 298.15 K (Hartree): -403.171128
Free energy at 298.15 K (Hartree): -403.216834
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1947.26082844
Atomization energy at 298.15 K (kcal/mol): -1958.801973968
Atomization enthalpy at 298.15 K (kcal/mol): -1970.063877991
Atomization free energy at 298.15 K (kcal/mol): -1812.866598401