Molecule SMILES: CCC1NCCNC1=O
Rotational constants A, B, C (GHz): 2.42923, 1.36728, 0.92456
Dipole moment mu (Debye): 3.6426
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1303.05
Zero-point vibrational energy (Hartree): 0.18508
Internal energy at 0 K (Hartree): -420.448112
Internal energy at 298.15 K (Hartree): -420.439109
Enthalpy at 298.15 K (Hartree): -420.438165
Free energy at 298.15 K (Hartree): -420.482163
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1965.297319627
Atomization energy at 298.15 K (kcal/mol): -1978.311228778
Atomization enthalpy at 298.15 K (kcal/mol): -1990.166128806
Atomization free energy at 298.15 K (kcal/mol): -1823.4225547991