Molecule SMILES: CC1C2N3CCC2(O)C13
Rotational constants A, B, C (GHz): 2.80522, 1.70132, 1.23195
Dipole moment mu (Debye): 1.9567
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1062.9475
Zero-point vibrational energy (Hartree): 0.171968
Internal energy at 0 K (Hartree): -403.093399
Internal energy at 298.15 K (Hartree): -403.08557
Enthalpy at 298.15 K (Hartree): -403.084625
Free energy at 298.15 K (Hartree): -403.125093
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1891.658510968
Atomization energy at 298.15 K (kcal/mol): -1904.5211904501
Atomization enthalpy at 298.15 K (kcal/mol): -1915.782466964
Atomization free energy at 298.15 K (kcal/mol): -1755.298295232