Molecule SMILES: O=CNC1CC1CC#C
Rotational constants A, B, C (GHz): 3.00502, 0.96651, 0.80272
Dipole moment mu (Debye): 3.5268
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1419.485
Zero-point vibrational energy (Hartree): 0.146044
Internal energy at 0 K (Hartree): -401.923185
Internal energy at 298.15 K (Hartree): -401.913704
Enthalpy at 298.15 K (Hartree): -401.91276
Free energy at 298.15 K (Hartree): -401.958496
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1785.190313956
Atomization energy at 298.15 K (kcal/mol): -1795.2392430821
Atomization enthalpy at 298.15 K (kcal/mol): -1805.315155095
Atomization free energy at 298.15 K (kcal/mol): -1664.470760045