Molecule SMILES: CC1NCCNC1=O
Rotational constants A, B, C (GHz): 2.95891, 2.13557, 1.32854
Dipole moment mu (Debye): 3.7685
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 933.5304
Zero-point vibrational energy (Hartree): 0.156651
Internal energy at 0 K (Hartree): -381.160218
Internal energy at 298.15 K (Hartree): -381.152569
Enthalpy at 298.15 K (Hartree): -381.151625
Free energy at 298.15 K (Hartree): -381.192144
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1688.831914443
Atomization energy at 298.15 K (kcal/mol): -1700.0291850391
Atomization enthalpy at 298.15 K (kcal/mol): -1710.105724561
Atomization free energy at 298.15 K (kcal/mol): -1568.121773167