Molecule SMILES: c1cnc(cc1CO)N
Rotational constants A, B, C (GHz): 2.91936, 1.23629, 0.88162
Dipole moment mu (Debye): 0.735
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1268.3445
Zero-point vibrational energy (Hartree): 0.13834
Internal energy at 0 K (Hartree): -418.06993
Internal energy at 298.15 K (Hartree): -418.061749
Enthalpy at 298.15 K (Hartree): -418.060805
Free energy at 298.15 K (Hartree): -418.102803
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1728.669950817
Atomization energy at 298.15 K (kcal/mol): -1738.6454613901
Atomization enthalpy at 298.15 K (kcal/mol): -1748.128377398
Atomization free energy at 298.15 K (kcal/mol): -1612.797903931