Molecule SMILES: O1C=CN=CC=CN=C1
Rotational constants A, B, C (GHz): 2.30507, 2.04656, 1.26233
Dipole moment mu (Debye): 1.2697
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 970.6458
Zero-point vibrational energy (Hartree): 0.113639
Internal energy at 0 K (Hartree): -416.791306
Internal energy at 298.15 K (Hartree): -416.783932
Enthalpy at 298.15 K (Hartree): -416.782987
Free energy at 298.15 K (Hartree): -416.823139
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1554.1735031151
Atomization energy at 298.15 K (kcal/mol): -1562.8783079631
Atomization enthalpy at 298.15 K (kcal/mol): -1571.174604452
Atomization free energy at 298.15 K (kcal/mol): -1451.019808641