Molecule SMILES: CC(C)N(C=O)C(=N)C
Rotational constants A, B, C (GHz): 2.07778, 1.34534, 1.00234
Dipole moment mu (Debye): 1.4103
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1303.6016
Zero-point vibrational energy (Hartree): 0.18096
Internal energy at 0 K (Hartree): -420.447372
Internal energy at 298.15 K (Hartree): -420.436923
Enthalpy at 298.15 K (Hartree): -420.435979
Free energy at 298.15 K (Hartree): -420.483952
Heat capacity at 298.15 K (cal/mol K): 37.61
Atomization energy at 0 K (kcal/mol): -1964.832962967
Atomization energy at 298.15 K (kcal/mol): -1976.939494104
Atomization enthalpy at 298.15 K (kcal/mol): -1988.794394132
Atomization free energy at 298.15 K (kcal/mol): -1824.5451684