Molecule SMILES: O=C1CNC1CC#C
Rotational constants A, B, C (GHz): 4.78153, 1.23104, 1.02175
Dipole moment mu (Debye): 2.2958
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1097.1897
Zero-point vibrational energy (Hartree): 0.117158
Internal energy at 0 K (Hartree): -362.617398
Internal energy at 298.15 K (Hartree): -362.609413
Enthalpy at 298.15 K (Hartree): -362.608469
Free energy at 298.15 K (Hartree): -362.650352
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1497.496890235
Atomization energy at 298.15 K (kcal/mol): -1505.818287084
Atomization enthalpy at 298.15 K (kcal/mol): -1514.115838591
Atomization free energy at 298.15 K (kcal/mol): -1397.796377788