Molecule SMILES: CC(=NO)C1=NCCO1
Rotational constants A, B, C (GHz): 3.98503, 1.0419, 0.83888
Dipole moment mu (Debye): 0.9948
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1339.0388
Zero-point vibrational energy (Hartree): 0.135493
Internal energy at 0 K (Hartree): -455.124535
Internal energy at 298.15 K (Hartree): -455.115535
Enthalpy at 298.15 K (Hartree): -455.11459
Free energy at 298.15 K (Hartree): -455.159315
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1626.259226999
Atomization energy at 298.15 K (kcal/mol): -1635.720180192
Atomization enthalpy at 298.15 K (kcal/mol): -1645.202468691
Atomization free energy at 298.15 K (kcal/mol): -1511.327816104