Molecule SMILES: CC1C2N3CC1(O)C23C
Rotational constants A, B, C (GHz): 2.459, 1.63225, 1.37248
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1061.2471
Zero-point vibrational energy (Hartree): 0.169392
Internal energy at 0 K (Hartree): -403.090166
Internal energy at 298.15 K (Hartree): -403.081052
Enthalpy at 298.15 K (Hartree): -403.080108
Free energy at 298.15 K (Hartree): -403.12358
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1889.629774371
Atomization energy at 298.15 K (kcal/mol): -1901.6861047881
Atomization enthalpy at 298.15 K (kcal/mol): -1912.948008811
Atomization free energy at 298.15 K (kcal/mol): -1754.348874115