Molecule SMILES: O=CNC1CCC1C#C
Rotational constants A, B, C (GHz): 2.61042, 1.14482, 0.89567
Dipole moment mu (Debye): 3.3137
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1310.011
Zero-point vibrational energy (Hartree): 0.147123
Internal energy at 0 K (Hartree): -401.932365
Internal energy at 298.15 K (Hartree): -401.923357
Enthalpy at 298.15 K (Hartree): -401.922413
Free energy at 298.15 K (Hartree): -401.966935
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1790.950846576
Atomization energy at 298.15 K (kcal/mol): -1801.296587459
Atomization enthalpy at 298.15 K (kcal/mol): -1811.372499472
Atomization free energy at 298.15 K (kcal/mol): -1669.766308496