Molecule SMILES: CC(C)(C)NC(=N)C=O
Rotational constants A, B, C (GHz): 3.2286, 0.90784, 0.8409
Dipole moment mu (Debye): 3.719
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1469.879
Zero-point vibrational energy (Hartree): 0.179418
Internal energy at 0 K (Hartree): -420.430294
Internal energy at 298.15 K (Hartree): -420.419519
Enthalpy at 298.15 K (Hartree): -420.418574
Free energy at 298.15 K (Hartree): -420.466026
Heat capacity at 298.15 K (cal/mol K): 39.314
Atomization energy at 0 K (kcal/mol): -1954.116364265
Atomization energy at 298.15 K (kcal/mol): -1966.018327468
Atomization enthalpy at 298.15 K (kcal/mol): -1977.872599987
Atomization free energy at 298.15 K (kcal/mol): -1813.296442066