Molecule SMILES: CC12CCC(O1)C1NC21
Rotational constants A, B, C (GHz): 2.33645, 2.20359, 1.5289
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 949.2904
Zero-point vibrational energy (Hartree): 0.17369
Internal energy at 0 K (Hartree): -403.136563
Internal energy at 298.15 K (Hartree): -403.129397
Enthalpy at 298.15 K (Hartree): -403.128453
Free energy at 298.15 K (Hartree): -403.167561
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1918.7443094441
Atomization energy at 298.15 K (kcal/mol): -1932.0230273931
Atomization enthalpy at 298.15 K (kcal/mol): -1943.284931416
Atomization free energy at 298.15 K (kcal/mol): -1781.947347444