Molecule SMILES: CC1C2OC3CCN1C23
Rotational constants A, B, C (GHz): 2.45339, 2.02911, 1.65815
Dipole moment mu (Debye): 0.5057
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 930.9601
Zero-point vibrational energy (Hartree): 0.173507
Internal energy at 0 K (Hartree): -403.114477
Internal energy at 298.15 K (Hartree): -403.107271
Enthalpy at 298.15 K (Hartree): -403.106327
Free energy at 298.15 K (Hartree): -403.145896
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1904.8851456701
Atomization energy at 298.15 K (kcal/mol): -1918.1387632591
Atomization enthalpy at 298.15 K (kcal/mol): -1929.400667282
Atomization free energy at 298.15 K (kcal/mol): -1768.352364959