Molecule SMILES: C1CN1CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.11907, 0.89572, 0.76779
Dipole moment mu (Debye): 1.656
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1466.1371
Zero-point vibrational energy (Hartree): 0.146743
Internal energy at 0 K (Hartree): -435.249066
Internal energy at 298.15 K (Hartree): -435.239699
Enthalpy at 298.15 K (Hartree): -435.238755
Free energy at 298.15 K (Hartree): -435.284087
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1692.132611783
Atomization energy at 298.15 K (kcal/mol): -1702.251821917
Atomization enthalpy at 298.15 K (kcal/mol): -1712.32773393
Atomization free energy at 298.15 K (kcal/mol): -1570.614866424