Molecule SMILES: CC1OCC11CN1
Rotational constants A, B, C (GHz): 4.08621, 2.57898, 1.90049
Dipole moment mu (Debye): 1.9755
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 714.064
Zero-point vibrational energy (Hartree): 0.136777
Internal energy at 0 K (Hartree): -325.728271
Internal energy at 298.15 K (Hartree): -325.721387
Enthalpy at 298.15 K (Hartree): -325.720442
Free energy at 298.15 K (Hartree): -325.759062
Heat capacity at 298.15 K (cal/mol K): 25.499
Atomization energy at 0 K (kcal/mol): -1470.576126626
Atomization energy at 298.15 K (kcal/mol): -1480.476336119
Atomization enthalpy at 298.15 K (kcal/mol): -1489.366883631
Atomization free energy at 298.15 K (kcal/mol): -1365.274468845