Molecule SMILES: CCCNC(=O)N
Rotational constants A, B, C (GHz): 7.59727, 1.13243, 1.03762
Dipole moment mu (Debye): 3.6036
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1138.7938
Zero-point vibrational energy (Hartree): 0.148453
Internal energy at 0 K (Hartree): -343.084333
Internal energy at 298.15 K (Hartree): -343.075705
Enthalpy at 298.15 K (Hartree): -343.074761
Free energy at 298.15 K (Hartree): -343.118303
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1545.061444926
Atomization energy at 298.15 K (kcal/mol): -1554.7552039581
Atomization enthalpy at 298.15 K (kcal/mol): -1564.239374984
Atomization free energy at 298.15 K (kcal/mol): -1434.7610504511