Molecule SMILES: C1CC(=NO)C=CNC1
Rotational constants A, B, C (GHz): 3.16535, 1.16929, 0.88829
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1292.9153
Zero-point vibrational energy (Hartree): 0.161857
Internal energy at 0 K (Hartree): -419.182331
Internal energy at 298.15 K (Hartree): -419.173877
Enthalpy at 298.15 K (Hartree): -419.172933
Free energy at 298.15 K (Hartree): -419.215394
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1798.859970012
Atomization energy at 298.15 K (kcal/mol): -1810.4412761161
Atomization enthalpy at 298.15 K (kcal/mol): -1821.110184134
Atomization free energy at 298.15 K (kcal/mol): -1669.736188064