Molecule SMILES: C1C2C3CC1OCCN23
Rotational constants A, B, C (GHz): 2.42713, 2.10827, 1.66319
Dipole moment mu (Debye): 0.8207
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 915.4221
Zero-point vibrational energy (Hartree): 0.175249
Internal energy at 0 K (Hartree): -403.133479
Internal energy at 298.15 K (Hartree): -403.126805
Enthalpy at 298.15 K (Hartree): -403.12586
Free energy at 298.15 K (Hartree): -403.164087
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1916.8090716881
Atomization energy at 298.15 K (kcal/mol): -1930.3965240651
Atomization enthalpy at 298.15 K (kcal/mol): -1941.657800579
Atomization free energy at 298.15 K (kcal/mol): -1779.7673811781