Molecule SMILES: OCC1C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.33963, 1.27348, 1.1706
Dipole moment mu (Debye): 1.8182
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1128.3727
Zero-point vibrational energy (Hartree): 0.173518
Internal energy at 0 K (Hartree): -403.07921
Internal energy at 298.15 K (Hartree): -403.071651
Enthalpy at 298.15 K (Hartree): -403.070707
Free energy at 298.15 K (Hartree): -403.111316
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1882.7547857671
Atomization energy at 298.15 K (kcal/mol): -1895.786892679
Atomization enthalpy at 298.15 K (kcal/mol): -1907.048796702
Atomization free energy at 298.15 K (kcal/mol): -1746.6531037391