Molecule SMILES: CN=c1ccocn1
Rotational constants A, B, C (GHz): 5.36553, 1.59702, 1.24009
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 929.6873
Zero-point vibrational energy (Hartree): 0.10849
Internal energy at 0 K (Hartree): -378.743227
Internal energy at 298.15 K (Hartree): -378.73629
Enthalpy at 298.15 K (Hartree): -378.735346
Free energy at 298.15 K (Hartree): -378.774697
Heat capacity at 298.15 K (cal/mol K): 25.103
Atomization energy at 0 K (kcal/mol): -1427.851548852
Atomization energy at 298.15 K (kcal/mol): -1435.94139488
Atomization enthalpy at 298.15 K (kcal/mol): -1443.645950382
Atomization free energy at 298.15 K (kcal/mol): -1333.597187016