Molecule SMILES: C1CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 5.55519, 2.10978, 1.59691
Dipole moment mu (Debye): 3.6859
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 762.123
Zero-point vibrational energy (Hartree): 0.126756
Internal energy at 0 K (Hartree): -341.859618
Internal energy at 298.15 K (Hartree): -341.852585
Enthalpy at 298.15 K (Hartree): -341.851641
Free energy at 298.15 K (Hartree): -341.890833
Heat capacity at 298.15 K (cal/mol K): 25.235
Atomization energy at 0 K (kcal/mol): -1404.393379905
Atomization energy at 298.15 K (kcal/mol): -1413.310910304
Atomization enthalpy at 298.15 K (kcal/mol): -1421.60908932
Atomization free energy at 298.15 K (kcal/mol): -1305.735159907