Molecule SMILES: CCC(CO)NC(N)=O
Rotational constants A, B, C (GHz): 1.8611, 1.15223, 0.86748
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1444.3957
Zero-point vibrational energy (Hartree): 0.181708
Internal energy at 0 K (Hartree): -457.587275
Internal energy at 298.15 K (Hartree): -457.576388
Enthalpy at 298.15 K (Hartree): -457.575444
Free energy at 298.15 K (Hartree): -457.624384
Heat capacity at 298.15 K (cal/mol K): 38.908
Atomization energy at 0 K (kcal/mol): -1915.947501831
Atomization energy at 298.15 K (kcal/mol): -1927.778556517
Atomization enthalpy at 298.15 K (kcal/mol): -1939.6334565451
Atomization free energy at 298.15 K (kcal/mol): -1775.7356358531