Molecule SMILES: CC(=NO)CNCC#N
Rotational constants A, B, C (GHz): 3.22375, 0.72712, 0.70362
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1652.8577
Zero-point vibrational energy (Hartree): 0.145595
Internal energy at 0 K (Hartree): -435.228101
Internal energy at 298.15 K (Hartree): -435.217771
Enthalpy at 298.15 K (Hartree): -435.216827
Free energy at 298.15 K (Hartree): -435.26492
Heat capacity at 298.15 K (cal/mol K): 35.653
Atomization energy at 0 K (kcal/mol): -1678.976885598
Atomization energy at 298.15 K (kcal/mol): -1688.4918045651
Atomization enthalpy at 298.15 K (kcal/mol): -1698.567716578
Atomization free energy at 298.15 K (kcal/mol): -1558.5874014211