Molecule SMILES: CC1(C)CCC(=N)O1
Rotational constants A, B, C (GHz): 3.4936, 1.64124, 1.49658
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 952.7664
Zero-point vibrational energy (Hartree): 0.165521
Internal energy at 0 K (Hartree): -365.105112
Internal energy at 298.15 K (Hartree): -365.096993
Enthalpy at 298.15 K (Hartree): -365.096048
Free energy at 298.15 K (Hartree): -365.137251
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1802.8565748331
Atomization energy at 298.15 K (kcal/mol): -1814.6480964521
Atomization enthalpy at 298.15 K (kcal/mol): -1825.31700447
Atomization free energy at 298.15 K (kcal/mol): -1675.9027190071