Molecule SMILES: OCC1CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.76357, 1.23271, 1.10098
Dipole moment mu (Debye): 2.5731
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1146.8589
Zero-point vibrational energy (Hartree): 0.173512
Internal energy at 0 K (Hartree): -403.110449
Internal energy at 298.15 K (Hartree): -403.102743
Enthalpy at 298.15 K (Hartree): -403.101799
Free energy at 298.15 K (Hartree): -403.14267
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1902.3575394181
Atomization energy at 298.15 K (kcal/mol): -1915.2974025071
Atomization enthalpy at 298.15 K (kcal/mol): -1926.55930653
Atomization free energy at 298.15 K (kcal/mol): -1766.328020925