Molecule SMILES: CC1OCC1(N)C(N)=O
Rotational constants A, B, C (GHz): 2.49559, 1.28547, 1.21057
Dipole moment mu (Debye): 3.9281
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1149.6878
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -456.357568
Internal energy at 298.15 K (Hartree): -456.348076
Enthalpy at 298.15 K (Hartree): -456.347132
Free energy at 298.15 K (Hartree): -456.391913
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1772.1469118821
Atomization energy at 298.15 K (kcal/mol): -1783.076236135
Atomization enthalpy at 298.15 K (kcal/mol): -1793.745144153
Atomization free energy at 298.15 K (kcal/mol): -1643.5715728