Molecule SMILES: CC1NC11C2C3OC1C23
Rotational constants A, B, C (GHz): 3.58896, 1.3569, 1.30234
Dipole moment mu (Debye): 0.6998
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1047.7662
Zero-point vibrational energy (Hartree): 0.147717
Internal energy at 0 K (Hartree): -401.842926
Internal energy at 298.15 K (Hartree): -401.835528
Enthalpy at 298.15 K (Hartree): -401.834583
Free energy at 298.15 K (Hartree): -401.874655
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1734.827069125
Atomization energy at 298.15 K (kcal/mol): -1746.1830994981
Atomization enthalpy at 298.15 K (kcal/mol): -1756.258384002
Atomization free energy at 298.15 K (kcal/mol): -1611.8597779761