Molecule SMILES: CC1CCC(=N)O1
Rotational constants A, B, C (GHz): 4.83654, 2.28334, 1.83124
Dipole moment mu (Debye): 3.2588
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 734.083
Zero-point vibrational energy (Hartree): 0.138268
Internal energy at 0 K (Hartree): -325.810616
Internal energy at 298.15 K (Hartree): -325.803923
Enthalpy at 298.15 K (Hartree): -325.802979
Free energy at 298.15 K (Hartree): -325.841237
Heat capacity at 298.15 K (cal/mol K): 25.091
Atomization energy at 0 K (kcal/mol): -1522.248355231
Atomization energy at 298.15 K (kcal/mol): -1532.2684189431
Atomization enthalpy at 298.15 K (kcal/mol): -1541.159593964
Atomization free energy at 298.15 K (kcal/mol): -1416.84002092