Molecule SMILES: O=C1NC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 3.23229, 1.22212, 1.13508
Dipole moment mu (Debye): 3.7072
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1142.3922
Zero-point vibrational energy (Hartree): 0.148546
Internal energy at 0 K (Hartree): -401.921411
Internal energy at 298.15 K (Hartree): -401.91358
Enthalpy at 298.15 K (Hartree): -401.912636
Free energy at 298.15 K (Hartree): -401.954883
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1784.07711299
Atomization energy at 298.15 K (kcal/mol): -1795.161431966
Atomization enthalpy at 298.15 K (kcal/mol): -1805.237343979
Atomization free energy at 298.15 K (kcal/mol): -1662.203570028