Molecule SMILES: CC12CN1CC1CC2O1
Rotational constants A, B, C (GHz): 2.7258, 1.84228, 1.53386
Dipole moment mu (Debye): 1.1185
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 960.9927
Zero-point vibrational energy (Hartree): 0.172995
Internal energy at 0 K (Hartree): -403.112663
Internal energy at 298.15 K (Hartree): -403.10534
Enthalpy at 298.15 K (Hartree): -403.104395
Free energy at 298.15 K (Hartree): -403.143834
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1903.746844344
Atomization energy at 298.15 K (kcal/mol): -1916.9270433801
Atomization enthalpy at 298.15 K (kcal/mol): -1928.188319894
Atomization free energy at 298.15 K (kcal/mol): -1767.0584414011