Molecule SMILES: CC1OC(=N)N2CC12C
Rotational constants A, B, C (GHz): 2.44321, 1.66644, 1.21302
Dipole moment mu (Debye): 4.3832
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1088.7065
Zero-point vibrational energy (Hartree): 0.159307
Internal energy at 0 K (Hartree): -419.21276
Internal energy at 298.15 K (Hartree): -419.204222
Enthalpy at 298.15 K (Hartree): -419.203278
Free energy at 298.15 K (Hartree): -419.245649
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1817.954441373
Atomization energy at 298.15 K (kcal/mol): -1829.4830367211
Atomization enthalpy at 298.15 K (kcal/mol): -1840.151944739
Atomization free energy at 298.15 K (kcal/mol): -1688.721472859