Molecule SMILES: CC1(CC1)N=C2CCO2
Rotational constants A, B, C (GHz): 4.10461, 0.98815, 0.86397
Dipole moment mu (Debye): 1.9
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1394.6933
Zero-point vibrational energy (Hartree): 0.170315
Internal energy at 0 K (Hartree): -403.132089
Internal energy at 298.15 K (Hartree): -403.123193
Enthalpy at 298.15 K (Hartree): -403.122249
Free energy at 298.15 K (Hartree): -403.166349
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1915.936834178
Atomization energy at 298.15 K (kcal/mol): -1928.1299615571
Atomization enthalpy at 298.15 K (kcal/mol): -1939.39186558
Atomization free energy at 298.15 K (kcal/mol): -1781.1868065361