Molecule SMILES: CCC(CCO)N1CC1
Rotational constants A, B, C (GHz): 2.29175, 0.98046, 0.72441
Dipole moment mu (Debye): 1.2276
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1623.7179
Zero-point vibrational energy (Hartree): 0.216015
Internal energy at 0 K (Hartree): -405.512038
Internal energy at 298.15 K (Hartree): -405.501286
Enthalpy at 298.15 K (Hartree): -405.500342
Free energy at 298.15 K (Hartree): -405.54824
Heat capacity at 298.15 K (cal/mol K): 39.231
Atomization energy at 0 K (kcal/mol): -2153.6730113911
Atomization energy at 298.15 K (kcal/mol): -2168.2556930421
Atomization enthalpy at 298.15 K (kcal/mol): -2181.889581085
Atomization free energy at 298.15 K (kcal/mol): -1993.3996826831