Molecule SMILES: O=CNC1CC1CC#N
Rotational constants A, B, C (GHz): 2.95124, 0.99426, 0.81664
Dipole moment mu (Debye): 5.3958
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1370.0816
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -418.032119
Internal energy at 298.15 K (Hartree): -418.023076
Enthalpy at 298.15 K (Hartree): -418.022132
Free energy at 298.15 K (Hartree): -418.067048
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1704.9432080181
Atomization energy at 298.15 K (kcal/mol): -1714.3778058331
Atomization enthalpy at 298.15 K (kcal/mol): -1723.860721841
Atomization free energy at 298.15 K (kcal/mol): -1590.361319636