Molecule SMILES: N=C1CCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.27291, 1.66434, 1.06819
Dipole moment mu (Debye): 2.7869
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1122.3413
Zero-point vibrational energy (Hartree): 0.151688
Internal energy at 0 K (Hartree): -435.327258
Internal energy at 298.15 K (Hartree): -435.319263
Enthalpy at 298.15 K (Hartree): -435.318319
Free energy at 298.15 K (Hartree): -435.359918
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1741.198795511
Atomization energy at 298.15 K (kcal/mol): -1752.178947993
Atomization enthalpy at 298.15 K (kcal/mol): -1762.254860006
Atomization free energy at 298.15 K (kcal/mol): -1618.199501403