Molecule SMILES: CC12NC3C1(O)CC23O
Rotational constants A, B, C (GHz): 2.34122, 1.70801, 1.49649
Dipole moment mu (Debye): 1.5171
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 983.7356
Zero-point vibrational energy (Hartree): 0.146237
Internal energy at 0 K (Hartree): -438.99464
Internal energy at 298.15 K (Hartree): -438.986189
Enthalpy at 298.15 K (Hartree): -438.985245
Free energy at 298.15 K (Hartree): -439.026905
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1693.353116788
Atomization energy at 298.15 K (kcal/mol): -1704.0477526751
Atomization enthalpy at 298.15 K (kcal/mol): -1714.123664688
Atomization free energy at 298.15 K (kcal/mol): -1570.466146791