Molecule SMILES: O=CNC1CC(C1)C#C
Rotational constants A, B, C (GHz): 3.63241, 0.84265, 0.76745
Dipole moment mu (Debye): 3.8005
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1489.4541
Zero-point vibrational energy (Hartree): 0.14689
Internal energy at 0 K (Hartree): -401.930011
Internal energy at 298.15 K (Hartree): -401.920915
Enthalpy at 298.15 K (Hartree): -401.919971
Free energy at 298.15 K (Hartree): -401.964966
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1789.47369039
Atomization energy at 298.15 K (kcal/mol): -1799.764210481
Atomization enthalpy at 298.15 K (kcal/mol): -1809.840122494
Atomization free energy at 298.15 K (kcal/mol): -1668.530743275