Molecule SMILES: CCC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.40159, 1.73711, 1.40735
Dipole moment mu (Debye): 2.6455
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 954.7739
Zero-point vibrational energy (Hartree): 0.166299
Internal energy at 0 K (Hartree): -365.018734
Internal energy at 298.15 K (Hartree): -365.010874
Enthalpy at 298.15 K (Hartree): -365.00993
Free energy at 298.15 K (Hartree): -365.050754
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1748.653602431
Atomization energy at 298.15 K (kcal/mol): -1760.607648881
Atomization enthalpy at 298.15 K (kcal/mol): -1771.277184408
Atomization free energy at 298.15 K (kcal/mol): -1621.625073034