Molecule SMILES: CC1C2NC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.38656, 1.71211, 1.34555
Dipole moment mu (Debye): 1.8397
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1019.3938
Zero-point vibrational energy (Hartree): 0.146913
Internal energy at 0 K (Hartree): -438.99612
Internal energy at 298.15 K (Hartree): -438.987747
Enthalpy at 298.15 K (Hartree): -438.986803
Free energy at 298.15 K (Hartree): -439.028397
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1694.2818301081
Atomization energy at 298.15 K (kcal/mol): -1705.0254116971
Atomization enthalpy at 298.15 K (kcal/mol): -1715.10132371
Atomization free energy at 298.15 K (kcal/mol): -1571.402390219