Molecule SMILES: CN(C=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.45592, 1.10966, 0.90758
Dipole moment mu (Debye): 5.1753
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1278.1471
Zero-point vibrational energy (Hartree): 0.147457
Internal energy at 0 K (Hartree): -435.265286
Internal energy at 298.15 K (Hartree): -435.256083
Enthalpy at 298.15 K (Hartree): -435.255138
Free energy at 298.15 K (Hartree): -435.299877
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1702.310807763
Atomization energy at 298.15 K (kcal/mol): -1712.532929373
Atomization enthalpy at 298.15 K (kcal/mol): -1722.608213877
Atomization free energy at 298.15 K (kcal/mol): -1580.523233534