Molecule SMILES: C1C(=NO)C=CN1
Rotational constants A, B, C (GHz): 7.07707, 1.99273, 1.57507
Dipole moment mu (Debye): 2.4693
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 733.962
Zero-point vibrational energy (Hartree): 0.103108
Internal energy at 0 K (Hartree): -340.601771
Internal energy at 298.15 K (Hartree): -340.595453
Enthalpy at 298.15 K (Hartree): -340.594509
Free energy at 298.15 K (Hartree): -340.631769
Heat capacity at 298.15 K (cal/mol K): 23.572
Atomization energy at 0 K (kcal/mol): -1242.934686696
Atomization energy at 298.15 K (kcal/mol): -1250.523780542
Atomization enthalpy at 298.15 K (kcal/mol): -1257.635967548
Atomization free energy at 298.15 K (kcal/mol): -1156.883750017