Molecule SMILES: CN1C2C1C1C(O)CC21
Rotational constants A, B, C (GHz): 2.73486, 1.60371, 1.3221
Dipole moment mu (Debye): 2.9621
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1049.8659
Zero-point vibrational energy (Hartree): 0.171928
Internal energy at 0 K (Hartree): -403.072849
Internal energy at 298.15 K (Hartree): -403.065181
Enthalpy at 298.15 K (Hartree): -403.064237
Free energy at 298.15 K (Hartree): -403.10451
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1878.7632010181
Atomization energy at 298.15 K (kcal/mol): -1891.7269094491
Atomization enthalpy at 298.15 K (kcal/mol): -1902.988813472
Atomization free energy at 298.15 K (kcal/mol): -1742.382277485