Molecule SMILES: CC1=NCCC2(O1)CC2
Rotational constants A, B, C (GHz): 2.737, 1.48364, 1.10182
Dipole moment mu (Debye): 1.7258
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1163.1386
Zero-point vibrational energy (Hartree): 0.171395
Internal energy at 0 K (Hartree): -403.164296
Internal energy at 298.15 K (Hartree): -403.155859
Enthalpy at 298.15 K (Hartree): -403.154915
Free energy at 298.15 K (Hartree): -403.197217
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1936.147016541
Atomization energy at 298.15 K (kcal/mol): -1948.6281705511
Atomization enthalpy at 298.15 K (kcal/mol): -1959.890074574
Atomization free energy at 298.15 K (kcal/mol): -1800.5567543481