Molecule SMILES: CN1CC11CC=CC1O
Rotational constants A, B, C (GHz): 2.38258, 1.61402, 1.23305
Dipole moment mu (Debye): 2.9943
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1098.2931
Zero-point vibrational energy (Hartree): 0.171212
Internal energy at 0 K (Hartree): -403.125923
Internal energy at 298.15 K (Hartree): -403.117493
Enthalpy at 298.15 K (Hartree): -403.116549
Free energy at 298.15 K (Hartree): -403.158754
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1912.067613684
Atomization energy at 298.15 K (kcal/mol): -1924.5531602571
Atomization enthalpy at 298.15 K (kcal/mol): -1935.81506428
Atomization free energy at 298.15 K (kcal/mol): -1776.420875681