Molecule SMILES: CC1=NC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 3.92145, 1.11769, 0.93332
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1257.8642
Zero-point vibrational energy (Hartree): 0.137281
Internal energy at 0 K (Hartree): -418.022496
Internal energy at 298.15 K (Hartree): -418.01435
Enthalpy at 298.15 K (Hartree): -418.013406
Free energy at 298.15 K (Hartree): -418.055963
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1698.904688911
Atomization energy at 298.15 K (kcal/mol): -1708.902162299
Atomization enthalpy at 298.15 K (kcal/mol): -1718.385078307
Atomization free energy at 298.15 K (kcal/mol): -1583.405382371