Molecule SMILES: OC1CN2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.72341, 1.48095, 1.25312
Dipole moment mu (Debye): 1.3588
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1011.4926
Zero-point vibrational energy (Hartree): 0.148777
Internal energy at 0 K (Hartree): -401.851854
Internal energy at 298.15 K (Hartree): -401.844723
Enthalpy at 298.15 K (Hartree): -401.843779
Free energy at 298.15 K (Hartree): -401.882934
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1740.429469477
Atomization energy at 298.15 K (kcal/mol): -1751.953044753
Atomization enthalpy at 298.15 K (kcal/mol): -1762.028956766
Atomization free energy at 298.15 K (kcal/mol): -1617.054924987