Molecule SMILES: OCC12CC1CC1NC21
Rotational constants A, B, C (GHz): 2.94131, 1.38455, 1.17157
Dipole moment mu (Debye): 1.1967
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1119.1638
Zero-point vibrational energy (Hartree): 0.172989
Internal energy at 0 K (Hartree): -403.112589
Internal energy at 298.15 K (Hartree): -403.104659
Enthalpy at 298.15 K (Hartree): -403.103715
Free energy at 298.15 K (Hartree): -403.144916
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1903.7004086781
Atomization energy at 298.15 K (kcal/mol): -1916.4997097511
Atomization enthalpy at 298.15 K (kcal/mol): -1927.761613774
Atomization free energy at 298.15 K (kcal/mol): -1767.7374061391