Molecule SMILES: CC1OC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.3692, 1.5895, 1.33698
Dipole moment mu (Debye): 2.3383
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 979.0741
Zero-point vibrational energy (Hartree): 0.140053
Internal energy at 0 K (Hartree): -401.028588
Internal energy at 298.15 K (Hartree): -401.019601
Enthalpy at 298.15 K (Hartree): -401.018657
Free energy at 298.15 K (Hartree): -401.061947
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1618.5038432681
Atomization energy at 298.15 K (kcal/mol): -1627.972954078
Atomization enthalpy at 298.15 K (kcal/mol): -1637.456497595
Atomization free energy at 298.15 K (kcal/mol): -1505.430486522