Molecule SMILES: C1CC2(COC2)NC1=O
Rotational constants A, B, C (GHz): 3.8917, 1.117, 1.01663
Dipole moment mu (Debye): 2.1047
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1188.1496
Zero-point vibrational energy (Hartree): 0.149179
Internal energy at 0 K (Hartree): -439.111693
Internal energy at 298.15 K (Hartree): -439.103783
Enthalpy at 298.15 K (Hartree): -439.102838
Free energy at 298.15 K (Hartree): -439.144802
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1766.8049277651
Atomization energy at 298.15 K (kcal/mol): -1777.8390460211
Atomization enthalpy at 298.15 K (kcal/mol): -1787.914330525
Atomization free energy at 298.15 K (kcal/mol): -1644.4475753641