Molecule SMILES: O=CN1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.82496, 1.51554, 1.44387
Dipole moment mu (Debye): 3.8678
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 992.9414
Zero-point vibrational energy (Hartree): 0.149421
Internal energy at 0 K (Hartree): -401.934135
Internal energy at 298.15 K (Hartree): -401.926795
Enthalpy at 298.15 K (Hartree): -401.925851
Free energy at 298.15 K (Hartree): -401.966068
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1792.0615375061
Atomization energy at 298.15 K (kcal/mol): -1803.4539634011
Atomization enthalpy at 298.15 K (kcal/mol): -1813.529875414
Atomization free energy at 298.15 K (kcal/mol): -1669.222258193