Molecule SMILES: CC(=N)OC1CCC1
Rotational constants A, B, C (GHz): 5.11297, 1.17936, 1.05041
Dipole moment mu (Debye): 1.1815
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1178.0327
Zero-point vibrational energy (Hartree): 0.165326
Internal energy at 0 K (Hartree): -365.068455
Internal energy at 298.15 K (Hartree): -365.059972
Enthalpy at 298.15 K (Hartree): -365.059028
Free energy at 298.15 K (Hartree): -365.102039
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1779.85397742
Atomization energy at 298.15 K (kcal/mol): -1791.417085763
Atomization enthalpy at 298.15 K (kcal/mol): -1802.08662129
Atomization free energy at 298.15 K (kcal/mol): -1653.806872099