Molecule SMILES: CN1CC2(C1)CC(=N)O2
Rotational constants A, B, C (GHz): 5.71438, 0.90145, 0.8924
Dipole moment mu (Debye): 2.9822
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1366.0677
Zero-point vibrational energy (Hartree): 0.158793
Internal energy at 0 K (Hartree): -419.181208
Internal energy at 298.15 K (Hartree): -419.172749
Enthalpy at 298.15 K (Hartree): -419.171805
Free energy at 298.15 K (Hartree): -419.214482
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1798.1552774051
Atomization energy at 298.15 K (kcal/mol): -1809.7334459641
Atomization enthalpy at 298.15 K (kcal/mol): -1820.402353982
Atomization free energy at 298.15 K (kcal/mol): -1669.163899856