Molecule SMILES: O=CN1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.40588, 1.63807, 1.50705
Dipole moment mu (Debye): 3.7717
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 988.9207
Zero-point vibrational energy (Hartree): 0.149458
Internal energy at 0 K (Hartree): -401.958281
Internal energy at 298.15 K (Hartree): -401.950672
Enthalpy at 298.15 K (Hartree): -401.949728
Free energy at 298.15 K (Hartree): -401.990377
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1807.21336982
Atomization energy at 298.15 K (kcal/mol): -1818.4369957941
Atomization enthalpy at 298.15 K (kcal/mol): -1828.512907807
Atomization free energy at 298.15 K (kcal/mol): -1684.476374474