Molecule SMILES: CN=C1OC2CC12
Rotational constants A, B, C (GHz): 7.95729, 1.94111, 1.74187
Dipole moment mu (Debye): 2.1361
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 737.2831
Zero-point vibrational energy (Hartree): 0.11326
Internal energy at 0 K (Hartree): -324.538807
Internal energy at 298.15 K (Hartree): -324.532321
Enthalpy at 298.15 K (Hartree): -324.531377
Free energy at 298.15 K (Hartree): -324.569272
Heat capacity at 298.15 K (cal/mol K): 23.519
Atomization energy at 0 K (kcal/mol): -1352.028381364
Atomization energy at 298.15 K (kcal/mol): -1360.401233951
Atomization enthalpy at 298.15 K (kcal/mol): -1368.106416962
Atomization free energy at 298.15 K (kcal/mol): -1259.893117421