Molecule SMILES: CC1CC1(O)C1CN1
Rotational constants A, B, C (GHz): 4.20654, 1.34582, 1.29975
Dipole moment mu (Debye): 1.684
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1042.4224
Zero-point vibrational energy (Hartree): 0.164818
Internal energy at 0 K (Hartree): -365.018716
Internal energy at 298.15 K (Hartree): -365.010172
Enthalpy at 298.15 K (Hartree): -365.009228
Free energy at 298.15 K (Hartree): -365.051515
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1748.642307269
Atomization energy at 298.15 K (kcal/mol): -1760.1671375631
Atomization enthalpy at 298.15 K (kcal/mol): -1770.83667309
Atomization free energy at 298.15 K (kcal/mol): -1622.102607383