Molecule SMILES: CC1N=C2OCC2C1C
Rotational constants A, B, C (GHz): 2.99269, 1.47052, 1.16541
Dipole moment mu (Debye): 3.5904
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1114.4056
Zero-point vibrational energy (Hartree): 0.172021
Internal energy at 0 K (Hartree): -403.131955
Internal energy at 298.15 K (Hartree): -403.123797
Enthalpy at 298.15 K (Hartree): -403.122853
Free energy at 298.15 K (Hartree): -403.164252
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1915.852747972
Atomization energy at 298.15 K (kcal/mol): -1928.5089769931
Atomization enthalpy at 298.15 K (kcal/mol): -1939.770881016
Atomization free energy at 298.15 K (kcal/mol): -1779.870920163