Molecule SMILES: CC(C)C(=O)NC=NC
Rotational constants A, B, C (GHz): 4.30646, 0.66377, 0.64574
Dipole moment mu (Debye): 1.8219
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1868.913
Zero-point vibrational energy (Hartree): 0.18055
Internal energy at 0 K (Hartree): -420.456534
Internal energy at 298.15 K (Hartree): -420.445694
Enthalpy at 298.15 K (Hartree): -420.44475
Free energy at 298.15 K (Hartree): -420.493577
Heat capacity at 298.15 K (cal/mol K): 37.997
Atomization energy at 0 K (kcal/mol): -1970.582200425
Atomization energy at 298.15 K (kcal/mol): -1982.443375543
Atomization enthalpy at 298.15 K (kcal/mol): -1994.298275571
Atomization free energy at 298.15 K (kcal/mol): -1830.584942525