Molecule SMILES: CN1C2CC1C1CC2O1
Rotational constants A, B, C (GHz): 2.73273, 2.01554, 1.65661
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 913.932
Zero-point vibrational energy (Hartree): 0.173724
Internal energy at 0 K (Hartree): -403.059224
Internal energy at 298.15 K (Hartree): -403.052217
Enthalpy at 298.15 K (Hartree): -403.051273
Free energy at 298.15 K (Hartree): -403.090661
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1870.213390893
Atomization energy at 298.15 K (kcal/mol): -1883.591882773
Atomization enthalpy at 298.15 K (kcal/mol): -1894.853786796
Atomization free energy at 298.15 K (kcal/mol): -1733.691905344