Molecule SMILES: CCCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.14522, 0.90217, 0.79027
Dipole moment mu (Debye): 4.086
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1528.0258
Zero-point vibrational energy (Hartree): 0.184543
Internal energy at 0 K (Hartree): -420.469046
Internal energy at 298.15 K (Hartree): -420.45976
Enthalpy at 298.15 K (Hartree): -420.458815
Free energy at 298.15 K (Hartree): -420.50367
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1978.433593033
Atomization energy at 298.15 K (kcal/mol): -1991.2699171371
Atomization enthalpy at 298.15 K (kcal/mol): -2003.1241896561
Atomization free energy at 298.15 K (kcal/mol): -1836.918390862