Molecule SMILES: CCCC(C)NC(N)=O
Rotational constants A, B, C (GHz): 2.41243, 0.82541, 0.69831
Dipole moment mu (Debye): 3.339
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1741.7853
Zero-point vibrational energy (Hartree): 0.204776
Internal energy at 0 K (Hartree): -421.66459
Internal energy at 298.15 K (Hartree): -421.653373
Enthalpy at 298.15 K (Hartree): -421.652429
Free energy at 298.15 K (Hartree): -421.702122
Heat capacity at 298.15 K (cal/mol K): 40.443
Atomization energy at 0 K (kcal/mol): -2100.796593015
Atomization energy at 298.15 K (kcal/mol): -2114.1983027281
Atomization enthalpy at 298.15 K (kcal/mol): -2127.239194766
Atomization free energy at 298.15 K (kcal/mol): -1947.735225244