Molecule SMILES: O=CN1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.95557, 1.18509, 1.08544
Dipole moment mu (Debye): 4.2189
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1121.7911
Zero-point vibrational energy (Hartree): 0.150331
Internal energy at 0 K (Hartree): -401.933255
Internal energy at 298.15 K (Hartree): -401.926315
Enthalpy at 298.15 K (Hartree): -401.925371
Free energy at 298.15 K (Hartree): -401.965252
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1791.509329586
Atomization energy at 298.15 K (kcal/mol): -1803.152759081
Atomization enthalpy at 298.15 K (kcal/mol): -1813.228671094
Atomization free energy at 298.15 K (kcal/mol): -1668.710210849