Molecule SMILES: CC1CN=C2NCC12O
Rotational constants A, B, C (GHz): 2.27471, 1.69257, 1.53269
Dipole moment mu (Debye): 2.3153
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1002.4725
Zero-point vibrational energy (Hartree): 0.160561
Internal energy at 0 K (Hartree): -419.180195
Internal energy at 298.15 K (Hartree): -419.172015
Enthalpy at 298.15 K (Hartree): -419.171071
Free energy at 298.15 K (Hartree): -419.212397
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1797.519610788
Atomization energy at 298.15 K (kcal/mol): -1809.272854358
Atomization enthalpy at 298.15 K (kcal/mol): -1819.941762376
Atomization free energy at 298.15 K (kcal/mol): -1667.855543591