Molecule SMILES: CC1(O)CCNC1C#N
Rotational constants A, B, C (GHz): 2.16041, 1.64364, 1.24944
Dipole moment mu (Debye): 3.988
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1079.8462
Zero-point vibrational energy (Hartree): 0.159935
Internal energy at 0 K (Hartree): -419.222641
Internal energy at 298.15 K (Hartree): -419.213619
Enthalpy at 298.15 K (Hartree): -419.212675
Free energy at 298.15 K (Hartree): -419.256181
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1824.1548578021
Atomization energy at 298.15 K (kcal/mol): -1835.379738794
Atomization enthalpy at 298.15 K (kcal/mol): -1846.048646812
Atomization free energy at 298.15 K (kcal/mol): -1695.330397647