Molecule SMILES: CCC(CC)NC(=O)N
Rotational constants A, B, C (GHz): 1.67098, 1.27933, 0.86035
Dipole moment mu (Debye): 3.3897
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1482.7549
Zero-point vibrational energy (Hartree): 0.204757
Internal energy at 0 K (Hartree): -421.664031
Internal energy at 298.15 K (Hartree): -421.652764
Enthalpy at 298.15 K (Hartree): -421.651819
Free energy at 298.15 K (Hartree): -421.701209
Heat capacity at 298.15 K (cal/mol K): 40.575
Atomization energy at 0 K (kcal/mol): -2100.4458154841
Atomization energy at 298.15 K (kcal/mol): -2113.8161497471
Atomization enthalpy at 298.15 K (kcal/mol): -2126.856414276
Atomization free energy at 298.15 K (kcal/mol): -1947.1623095271