Molecule SMILES: C1CC1N=C(N)NC=O
Rotational constants A, B, C (GHz): 5.51562, 0.76408, 0.70665
Dipole moment mu (Debye): 0.6588
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1582.8446
Zero-point vibrational energy (Hartree): 0.148119
Internal energy at 0 K (Hartree): -435.291432
Internal energy at 298.15 K (Hartree): -435.282339
Enthalpy at 298.15 K (Hartree): -435.281395
Free energy at 298.15 K (Hartree): -435.326584
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1718.717658077
Atomization energy at 298.15 K (kcal/mol): -1729.008805677
Atomization enthalpy at 298.15 K (kcal/mol): -1739.08471769
Atomization free energy at 298.15 K (kcal/mol): -1597.282116397