Molecule SMILES: Cn1cnc(c1N)OC
Rotational constants A, B, C (GHz): 3.3359, 1.25397, 0.92631
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1259.5802
Zero-point vibrational energy (Hartree): 0.14811
Internal energy at 0 K (Hartree): -435.288727
Internal energy at 298.15 K (Hartree): -435.279017
Enthalpy at 298.15 K (Hartree): -435.278073
Free energy at 298.15 K (Hartree): -435.32397
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1717.020246232
Atomization energy at 298.15 K (kcal/mol): -1726.924220779
Atomization enthalpy at 298.15 K (kcal/mol): -1737.000132792
Atomization free energy at 298.15 K (kcal/mol): -1595.641807871