Molecule SMILES: C1NC1C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.73406, 1.28089, 1.19212
Dipole moment mu (Debye): 0.5443
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1115.0749
Zero-point vibrational energy (Hartree): 0.173344
Internal energy at 0 K (Hartree): -403.097404
Internal energy at 298.15 K (Hartree): -403.089944
Enthalpy at 298.15 K (Hartree): -403.089
Free energy at 298.15 K (Hartree): -403.129521
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1894.171684513
Atomization energy at 298.15 K (kcal/mol): -1907.2659148161
Atomization enthalpy at 298.15 K (kcal/mol): -1918.527818839
Atomization free energy at 298.15 K (kcal/mol): -1758.076905084