Molecule SMILES: C(C1CO1)C12CCC1N2
Rotational constants A, B, C (GHz): 4.43757, 0.92984, 0.89065
Dipole moment mu (Debye): 2.6057
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1376.6756
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -403.081511
Internal energy at 298.15 K (Hartree): -403.073103
Enthalpy at 298.15 K (Hartree): -403.072159
Free energy at 298.15 K (Hartree): -403.115616
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1884.198683976
Atomization energy at 298.15 K (kcal/mol): -1896.698035747
Atomization enthalpy at 298.15 K (kcal/mol): -1907.95993977
Atomization free energy at 298.15 K (kcal/mol): -1749.351392439