Molecule SMILES: O=C1C2N3CC1C23C#C
Rotational constants A, B, C (GHz): 3.1877, 1.44569, 1.22916
Dipole moment mu (Debye): 2.1806
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1006.3805
Zero-point vibrational energy (Hartree): 0.100348
Internal energy at 0 K (Hartree): -399.458262
Internal energy at 298.15 K (Hartree): -399.451169
Enthalpy at 298.15 K (Hartree): -399.450225
Free energy at 298.15 K (Hartree): -399.489846
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1494.132186977
Atomization energy at 298.15 K (kcal/mol): -1502.1253966191
Atomization enthalpy at 298.15 K (kcal/mol): -1509.829324612
Atomization free energy at 298.15 K (kcal/mol): -1397.815830567