Molecule SMILES: C1CN1CC(=O)NC=N
Rotational constants A, B, C (GHz): 2.88835, 0.93808, 0.75929
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1498.0915
Zero-point vibrational energy (Hartree): 0.148047
Internal energy at 0 K (Hartree): -435.270203
Internal energy at 298.15 K (Hartree): -435.261163
Enthalpy at 298.15 K (Hartree): -435.260218
Free energy at 298.15 K (Hartree): -435.305064
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1705.396269516
Atomization energy at 298.15 K (kcal/mol): -1715.720675093
Atomization enthalpy at 298.15 K (kcal/mol): -1725.795959597
Atomization free energy at 298.15 K (kcal/mol): -1583.778122717