Molecule SMILES: CC1CN1CCNC=O
Rotational constants A, B, C (GHz): 3.74798, 0.69285, 0.64814
Dipole moment mu (Debye): 4.3392
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1780.6803
Zero-point vibrational energy (Hartree): 0.181532
Internal energy at 0 K (Hartree): -420.401044
Internal energy at 298.15 K (Hartree): -420.390782
Enthalpy at 298.15 K (Hartree): -420.389837
Free energy at 298.15 K (Hartree): -420.438274
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1935.7617260151
Atomization energy at 298.15 K (kcal/mol): -1947.9856013351
Atomization enthalpy at 298.15 K (kcal/mol): -1959.839873854
Atomization free energy at 298.15 K (kcal/mol): -1795.881812298