Molecule SMILES: CC1CN2CC3OC1C23
Rotational constants A, B, C (GHz): 2.84464, 1.80671, 1.4853
Dipole moment mu (Debye): 0.6287
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 969.2638
Zero-point vibrational energy (Hartree): 0.173517
Internal energy at 0 K (Hartree): -403.111052
Internal energy at 298.15 K (Hartree): -403.103802
Enthalpy at 298.15 K (Hartree): -403.102858
Free energy at 298.15 K (Hartree): -403.142846
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1902.735927345
Atomization energy at 298.15 K (kcal/mol): -1915.961934538
Atomization enthalpy at 298.15 K (kcal/mol): -1927.2238385611
Atomization free energy at 298.15 K (kcal/mol): -1766.4384625091