Molecule SMILES: CC1NC11CC(C)C=C1
Rotational constants A, B, C (GHz): 3.25113, 1.09948, 0.94031
Dipole moment mu (Debye): 1.2705
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1357.4544
Zero-point vibrational energy (Hartree): 0.194617
Internal energy at 0 K (Hartree): -367.211923
Internal energy at 298.15 K (Hartree): -367.202825
Enthalpy at 298.15 K (Hartree): -367.201881
Free energy at 298.15 K (Hartree): -367.245774
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -2102.366620533
Atomization energy at 298.15 K (kcal/mol): -2116.2107240911
Atomization enthalpy at 298.15 K (kcal/mol): -2128.658620124
Atomization free energy at 298.15 K (kcal/mol): -1954.24500361