Molecule SMILES: OC12CC(C1)CC1NC21
Rotational constants A, B, C (GHz): 2.5101, 1.94057, 1.42224
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 974.5401
Zero-point vibrational energy (Hartree): 0.173872
Internal energy at 0 K (Hartree): -403.122127
Internal energy at 298.15 K (Hartree): -403.114933
Enthalpy at 298.15 K (Hartree): -403.113989
Free energy at 298.15 K (Hartree): -403.15305
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1909.68558952
Atomization energy at 298.15 K (kcal/mol): -1922.9467372171
Atomization enthalpy at 298.15 K (kcal/mol): -1934.20864124
Atomization free energy at 298.15 K (kcal/mol): -1772.8415643451