Molecule SMILES: O=C1C2CC3CC3C1N2
Rotational constants A, B, C (GHz): 2.58179, 1.78869, 1.60664
Dipole moment mu (Debye): 1.8881
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 929.6046
Zero-point vibrational energy (Hartree): 0.150768
Internal energy at 0 K (Hartree): -401.931271
Internal energy at 298.15 K (Hartree): -401.924412
Enthalpy at 298.15 K (Hartree): -401.923468
Free energy at 298.15 K (Hartree): -401.962303
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1790.26435173
Atomization energy at 298.15 K (kcal/mol): -1801.9586094541
Atomization enthalpy at 298.15 K (kcal/mol): -1812.034521467
Atomization free energy at 298.15 K (kcal/mol): -1666.8596868081