Molecule SMILES: CC1NC11C(C)OC1=O
Rotational constants A, B, C (GHz): 2.21702, 1.5905, 1.08678
Dipole moment mu (Debye): 3.4616
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1147.9907
Zero-point vibrational energy (Hartree): 0.146869
Internal energy at 0 K (Hartree): -439.095066
Internal energy at 298.15 K (Hartree): -439.086268
Enthalpy at 298.15 K (Hartree): -439.085323
Free energy at 298.15 K (Hartree): -439.128465
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1756.371335622
Atomization energy at 298.15 K (kcal/mol): -1766.8482258861
Atomization enthalpy at 298.15 K (kcal/mol): -1776.92351039
Atomization free energy at 298.15 K (kcal/mol): -1634.195960831