Molecule SMILES: C1NC11C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.10721, 1.87371, 1.52294
Dipole moment mu (Debye): 0.9543
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 907.183
Zero-point vibrational energy (Hartree): 0.150495
Internal energy at 0 K (Hartree): -401.867897
Internal energy at 298.15 K (Hartree): -401.86154
Enthalpy at 298.15 K (Hartree): -401.860596
Free energy at 298.15 K (Hartree): -401.898332
Heat capacity at 298.15 K (cal/mol K): 27.048
Atomization energy at 0 K (kcal/mol): -1750.4965963641
Atomization energy at 298.15 K (kcal/mol): -1762.5058636061
Atomization enthalpy at 298.15 K (kcal/mol): -1772.581775619
Atomization free energy at 298.15 K (kcal/mol): -1626.717308569