Molecule SMILES: O=CN1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.80814, 1.17427, 1.11151
Dipole moment mu (Debye): 4.2625
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1121.9952
Zero-point vibrational energy (Hartree): 0.149649
Internal energy at 0 K (Hartree): -401.915754
Internal energy at 298.15 K (Hartree): -401.908728
Enthalpy at 298.15 K (Hartree): -401.907784
Free energy at 298.15 K (Hartree): -401.947359
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1780.527294577
Atomization energy at 298.15 K (kcal/mol): -1792.116758298
Atomization enthalpy at 298.15 K (kcal/mol): -1802.192670311
Atomization free energy at 298.15 K (kcal/mol): -1657.482192312