Molecule SMILES: CC1OC11C2C3C1CN23
Rotational constants A, B, C (GHz): 4.01657, 1.35723, 1.22972
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1059.8551
Zero-point vibrational energy (Hartree): 0.147812
Internal energy at 0 K (Hartree): -401.859376
Internal energy at 298.15 K (Hartree): -401.852017
Enthalpy at 298.15 K (Hartree): -401.851073
Free energy at 298.15 K (Hartree): -401.891009
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1745.1495921751
Atomization energy at 298.15 K (kcal/mol): -1756.530095399
Atomization enthalpy at 298.15 K (kcal/mol): -1766.606007412
Atomization free energy at 298.15 K (kcal/mol): -1622.122060162