Molecule SMILES: CCCC1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.3412, 1.14581, 0.91051
Dipole moment mu (Debye): 2.8008
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1386.9528
Zero-point vibrational energy (Hartree): 0.182339
Internal energy at 0 K (Hartree): -420.428476
Internal energy at 298.15 K (Hartree): -420.418459
Enthalpy at 298.15 K (Hartree): -420.417515
Free energy at 298.15 K (Hartree): -420.463817
Heat capacity at 298.15 K (cal/mol K): 36.981
Atomization energy at 0 K (kcal/mol): -1952.975552903
Atomization energy at 298.15 K (kcal/mol): -1965.3531679281
Atomization enthalpy at 298.15 K (kcal/mol): -1977.208067956
Atomization free energy at 298.15 K (kcal/mol): -1811.9102746851