Molecule SMILES: CN1C2CCC3OC3C12
Rotational constants A, B, C (GHz): 2.6247, 1.71263, 1.42724
Dipole moment mu (Debye): 1.8563
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1006.398
Zero-point vibrational energy (Hartree): 0.172862
Internal energy at 0 K (Hartree): -403.106607
Internal energy at 298.15 K (Hartree): -403.09887
Enthalpy at 298.15 K (Hartree): -403.097926
Free energy at 298.15 K (Hartree): -403.138487
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1899.94664984
Atomization energy at 298.15 K (kcal/mol): -1912.86706015
Atomization enthalpy at 298.15 K (kcal/mol): -1924.128964173
Atomization free energy at 298.15 K (kcal/mol): -1763.703150778